| blob | afb54950331faffabbf86c5ca2125b4ffc601483 |
2 !C=======================================================================
3 !C
4 !C *** ISORROPIA CODE
5 !C *** SUBROUTINE ISRP1R
6 !C *** THIS SUBROUTINE IS THE DRIVER ROUTINE FOR THE REVERSE PROBLEM OF
7 !C AN AMMONIUM-SULFATE AEROSOL SYSTEM.
8 !C THE COMPOSITION REGIME IS DETERMINED BY THE SULFATE RATIO AND BY
9 !C THE AMBIENT RELATIVE HUMIDITY.
10 !C
11 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
12 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
13 !C *** WRITTEN BY ATHANASIOS NENES
14 !C
15 !C=======================================================================
16 !C
17 SUBROUTINE ISRP1R2p1 (WI, RHI, TEMPI)
18 INCLUDE 'module_isrpia_inc.F'
19 DIMENSION WI(NCOMP)
20 !C
21 !C *** INITIALIZE COMMON BLOCK VARIABLES *********************************
22 !C
23 CALL INIT12p1 (WI, RHI, TEMPI)
24 !C
25 !C *** CALCULATE SULFATE RATIO *******************************************
26 !C
27 IF (RH.GE.DRNH42S4) THEN ! WET AEROSOL, NEED NH4 AT SRATIO=2.0
28 SULRATW = GETASR2p1(WAER(2), RHI) ! AEROSOL SULFATE RATIO
29 ELSE
30 SULRATW = 2.0D0 ! DRY AEROSOL SULFATE RATIO
31 ENDIF
32 SULRAT = WAER(3)/WAER(2) ! SULFATE RATIO
33 !C
34 !C *** FIND CALCULATION REGIME FROM (SULRAT,RH) **************************
35 !C
36 !C *** SULFATE POOR
37 !C
38 IF (SULRATW.LE.SULRAT) THEN
39 !C
40 IF(METSTBL.EQ.1) THEN
41 SCASE = 'S2'
42 CALL CALCS22p1 ! Only liquid (metastable)
43 ELSE
44 !C
45 IF (RH.LT.DRNH42S4) THEN
46 SCASE = 'S1'
47 CALL CALCS12p1 ! NH42SO4 ; case K1
48 !C
49 ELSEIF (DRNH42S4.LE.RH) THEN
50 SCASE = 'S2'
51 CALL CALCS22p1 ! Only liquid ; case K2
52 ENDIF
53 ENDIF
54 !C
55 !C *** SULFATE RICH (NO ACID)
56 !C
57 ELSEIF (1.0.LE.SULRAT .AND. SULRAT.LT.SULRATW) THEN
58 W(2) = WAER(2)
59 W(3) = WAER(3)
60 !C
61 IF(METSTBL.EQ.1) THEN
62 SCASE = 'B4'
63 CALL CALCB42p1 ! Only liquid (metastable)
64 SCASE = 'B4'
65 ELSE
66 !C
67 IF (RH.LT.DRNH4HS4) THEN
68 SCASE = 'B1'
69 CALL CALCB12p1 ! NH4HSO4,LC,NH42SO4 ; case B1
70 SCASE = 'B1'
71 !C
72 ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRLC) THEN
73 SCASE = 'B2'
74 CALL CALCB22p1 ! LC,NH42S4 ; case B2
75 SCASE = 'B2'
76 !C
77 ELSEIF (DRLC.LE.RH .AND. RH.LT.DRNH42S4) THEN
78 SCASE = 'B3'
79 CALL CALCB32p1 ! NH42S4 ; case B3
80 SCASE = 'B3'
81 !C
82 ELSEIF (DRNH42S4.LE.RH) THEN
83 SCASE = 'B4'
84 CALL CALCB42p1 ! Only liquid ; case B4
85 SCASE = 'B4'
86 ENDIF
87 ENDIF
88 !C
89 CALL CALCNH3P2p1 ! Compute NH3(g)
90 !C
91 !C *** SULFATE RICH (FREE ACID)
92 !C
93 ELSEIF (SULRAT.LT.1.0) THEN
94 W(2) = WAER(2)
95 W(3) = WAER(3)
96 !C
97 IF(METSTBL.EQ.1) THEN
98 SCASE = 'C2'
99 CALL CALCC22p1 ! Only liquid (metastable)
100 SCASE = 'C2'
101 ELSE
102 !C
103 IF (RH.LT.DRNH4HS4) THEN
104 SCASE = 'C1'
105 CALL CALCC12p1 ! NH4HSO4 ; case C1
106 SCASE = 'C1'
107 !C
108 ELSEIF (DRNH4HS4.LE.RH) THEN
109 SCASE = 'C2'
110 CALL CALCC22p1 ! Only liquid ; case C2
111 SCASE = 'C2'
112 ENDIF
113 ENDIF
114 !C
115 CALL CALCNH3P2p1
116 !C
117 ENDIF
118 RETURN
119 !C
120 !C *** END OF SUBROUTINE ISRP1R *****************************************
121 !C
122 END
124 !C=======================================================================
125 !C
126 !C *** ISORROPIA CODE
127 !C *** SUBROUTINE ISRP2R
128 !C *** THIS SUBROUTINE IS THE DRIVER ROUTINE FOR THE REVERSE PROBLEM OF
129 !C AN AMMONIUM-SULFATE-NITRATE AEROSOL SYSTEM.
130 !C THE COMPOSITION REGIME IS DETERMINED BY THE SULFATE RATIO AND BY
131 !C THE AMBIENT RELATIVE HUMIDITY.
132 !C
133 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
134 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
135 !C *** WRITTEN BY ATHANASIOS NENES
136 !C
137 !C=======================================================================
138 !C
139 SUBROUTINE ISRP2R2p1 (WI, RHI, TEMPI)
140 INCLUDE 'module_isrpia_inc.F'
141 DIMENSION WI(NCOMP)
142 LOGICAL TRYLIQ
143 !C
144 !C *** INITIALIZE ALL VARIABLES IN COMMON BLOCK **************************
145 !C
146 TRYLIQ = .TRUE. ! Assume liquid phase, sulfate poor limit
147 !C
148 10 CALL INIT22p1 (WI, RHI, TEMPI)
149 !C
150 !C *** CALCULATE SULFATE RATIO *******************************************
151 !C
152 IF (TRYLIQ .AND. RH.GE.DRNH4NO3) THEN ! *** WET AEROSOL
153 SULRATW = GETASR2p1(WAER(2), RHI) ! LIMITING SULFATE RATIO
154 ELSE
155 SULRATW = 2.0D0 ! *** DRY AEROSOL
156 ENDIF
157 SULRAT = WAER(3)/WAER(2)
158 !C
159 !C *** FIND CALCULATION REGIME FROM (SULRAT,RH) **************************
160 !C
161 !C *** SULFATE POOR
162 !C
163 IF (SULRATW.LE.SULRAT) THEN
164 !C
165 IF(METSTBL.EQ.1) THEN
166 SCASE = 'N3'
167 CALL CALCN32p1 ! Only liquid (metastable)
168 ELSE
169 !C
170 IF (RH.LT.DRNH4NO3) THEN
171 SCASE = 'N1'
172 CALL CALCN12p1 ! NH42SO4,NH4NO3 ; case N1
173 !C
174 ELSEIF (DRNH4NO3.LE.RH .AND. RH.LT.DRNH42S4) THEN
175 SCASE = 'N2'
176 CALL CALCN22p1 ! NH42S4 ; case N2
177 !C
178 ELSEIF (DRNH42S4.LE.RH) THEN
179 SCASE = 'N3'
180 CALL CALCN32p1 ! Only liquid ; case N3
181 ENDIF
182 ENDIF
183 !C
184 !C *** SULFATE RICH (NO ACID)
185 !C
186 !C FOR SOLVING THIS CASE, NITRIC ACID AND AMMONIA IN THE GAS PHASE ARE
187 !C ASSUMED A MINOR SPECIES, THAT DO NOT SIGNIFICANTLY AFFECT THE
188 !C AEROSOL EQUILIBRIUM.
189 !C
190 ELSEIF (1.0.LE.SULRAT .AND. SULRAT.LT.SULRATW) THEN
191 W(2) = WAER(2)
192 W(3) = WAER(3)
193 W(4) = WAER(4)
194 !C
195 IF(METSTBL.EQ.1) THEN
196 SCASE = 'B4'
197 CALL CALCB42p1 ! Only liquid (metastable)
198 SCASE = 'B4'
199 ELSE
200 !C
201 IF (RH.LT.DRNH4HS4) THEN
202 SCASE = 'B1'
203 CALL CALCB12p1 ! NH4HSO4,LC,NH42SO4 ; case O1
204 SCASE = 'B1'
205 !C
206 ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRLC) THEN
207 SCASE = 'B2'
208 CALL CALCB22p1 ! LC,NH42S4 ; case O2
209 SCASE = 'B2'
210 !C
211 ELSEIF (DRLC.LE.RH .AND. RH.LT.DRNH42S4) THEN
212 SCASE = 'B3'
213 CALL CALCB32p1 ! NH42S4 ; case O3
214 SCASE = 'B3'
215 !C
216 ELSEIF (DRNH42S4.LE.RH) THEN
217 SCASE = 'B4'
218 CALL CALCB42p1 ! Only liquid ; case O4
219 SCASE = 'B4'
220 ENDIF
221 ENDIF
222 !C
223 !C *** Add the NO3 to the solution now and calculate partitioning.
224 !C
225 MOLAL(7) = WAER(4) ! There is always water, so NO3(aer) is NO3-
226 MOLAL(1) = MOLAL(1) + WAER(4) ! Add H+ to balance out
227 CALL CALCNAP2p1 ! HNO3, NH3 dissolved
228 CALL CALCNH3P2p1
229 !C
230 !C *** SULFATE RICH (FREE ACID)
231 !C
232 !C FOR SOLVING THIS CASE, NITRIC ACID AND AMMONIA IN THE GAS PHASE ARE
233 !C ASSUMED A MINOR SPECIES, THAT DO NOT SIGNIFICANTLY AFFECT THE
234 !C AEROSOL EQUILIBRIUM.
235 !C
236 ELSEIF (SULRAT.LT.1.0) THEN
237 W(2) = WAER(2)
238 W(3) = WAER(3)
239 W(4) = WAER(4)
240 !C
241 IF(METSTBL.EQ.1) THEN
242 SCASE = 'C2'
243 CALL CALCC22p1 ! Only liquid (metastable)
244 SCASE = 'C2'
245 ELSE
246 !C
247 IF (RH.LT.DRNH4HS4) THEN
248 SCASE = 'C1'
249 CALL CALCC12p1 ! NH4HSO4 ; case P1
250 SCASE = 'C1'
251 !C
252 ELSEIF (DRNH4HS4.LE.RH) THEN
253 SCASE = 'C2'
254 CALL CALCC22p1 ! Only liquid ; case P2
255 SCASE = 'C2'
256 ENDIF
257 ENDIF
258 !C
259 !C *** Add the NO3 to the solution now and calculate partitioning.
260 !C
261 MOLAL(7) = WAER(4) ! There is always water, so NO3(aer) is NO3-
262 MOLAL(1) = MOLAL(1) + WAER(4) ! Add H+ to balance out
263 !C
264 CALL CALCNAP2p1 ! HNO3, NH3 dissolved
265 CALL CALCNH3P2p1
266 ENDIF
267 !C
268 !C *** IF SULRATW < SULRAT < 2.0 and WATER = 0 => SULFATE RICH CASE.
269 !C
270 IF (SULRATW.LE.SULRAT .AND. SULRAT.LT.2.0 &
271 .AND. WATER.LE.TINY) THEN
272 TRYLIQ = .FALSE.
273 GOTO 10
274 ENDIF
275 !C
276 RETURN
277 !C
278 !C *** END OF SUBROUTINE ISRP2R *****************************************
279 !C
280 END
281 !C=======================================================================
282 !C
283 !C *** ISORROPIA CODE
284 !C *** SUBROUTINE ISRP3R
285 !C *** THIS SUBROUTINE IS THE DRIVER ROUTINE FOR THE REVERSE PROBLEM OF
286 !C AN AMMONIUM-SULFATE-NITRATE-CHLORIDE-SODIUM AEROSOL SYSTEM.
287 !C THE COMPOSITION REGIME IS DETERMINED BY THE SULFATE & SODIUM
288 !C RATIOS AND BY THE AMBIENT RELATIVE HUMIDITY.
289 !C
290 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
291 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
292 !C *** WRITTEN BY ATHANASIOS NENES
293 !C
294 !C=======================================================================
295 !C
296 SUBROUTINE ISRP3R2p1 (WI, RHI, TEMPI)
297 INCLUDE 'module_isrpia_inc.F'
298 DIMENSION WI(NCOMP)
299 LOGICAL TRYLIQ
300 !ccC
301 !ccC *** ADJUST FOR TOO LITTLE AMMONIUM AND CHLORIDE ***********************
302 !ccC
303 !cc WI(3) = MAX (WI(3), 1.D-10) ! NH4+ : 1e-4 umoles/m3
304 !cc WI(5) = MAX (WI(5), 1.D-10) ! Cl- : 1e-4 umoles/m3
305 !C
306 !C *** INITIALIZE ALL VARIABLES ******************************************
307 !C
308 TRYLIQ = .TRUE. ! Use liquid phase sulfate poor limit
309 !C
310 10 CALL ISOINIT32p1 (WI, RHI, TEMPI) ! COMMON block variables
311 !ccC
312 !ccC *** CHECK IF TOO MUCH SODIUM ; ADJUST AND ISSUE ERROR MESSAGE *********
313 !ccC
314 !cc REST = 2.D0*WAER(2) + WAER(4) + WAER(5)
315 !cc IF (WAER(1).GT.REST) THEN ! NA > 2*SO4+CL+NO3 ?
316 !cc WAER(1) = (ONE-1D-6)*REST ! Adjust Na amount
317 !cc CALL PUSHERR (0050, 'ISRP3R') ! Warning error: Na adjusted
318 !cc ENDIF
319 !C
320 !C *** CALCULATE SULFATE & SODIUM RATIOS *********************************
321 !C
322 IF (TRYLIQ .AND. RH.GE.DRNH4NO3) THEN ! ** WET AEROSOL
323 FRSO4 = WAER(2) - WAER(1)/2.0D0 ! SULFATE UNBOUND BY SODIUM
324 FRSO4 = MAX(FRSO4, TINY)
325 SRI = GETASR2p1(FRSO4, RHI) ! SULFATE RATIO FOR NH4+
326 SULRATW = (WAER(1)+FRSO4*SRI)/WAER(2) ! LIMITING SULFATE RATIO
327 SULRATW = MIN (SULRATW, 2.0D0)
328 ELSE
329 SULRATW = 2.0D0 ! ** DRY AEROSOL
330 ENDIF
331 SULRAT = (WAER(1)+WAER(3))/WAER(2)
332 SODRAT = WAER(1)/WAER(2)
333 !C
334 !C *** FIND CALCULATION REGIME FROM (SULRAT,RH) **************************
335 !C
336 !C *** SULFATE POOR ; SODIUM POOR
337 !C
338 IF (SULRATW.LE.SULRAT .AND. SODRAT.LT.2.0) THEN
339 !C
340 IF(METSTBL.EQ.1) THEN
341 SCASE = 'Q5'
342 CALL CALCQ52p1 ! Only liquid (metastable)
343 SCASE = 'Q5'
344 ELSE
345 !C
346 IF (RH.LT.DRNH4NO3) THEN
347 SCASE = 'Q1'
348 CALL CALCQ12p1 ! NH42SO4,NH4NO3,NH4CL,NA2SO4
349 !C
350 ELSEIF (DRNH4NO3.LE.RH .AND. RH.LT.DRNH4CL) THEN
351 SCASE = 'Q2'
352 CALL CALCQ22p1 ! NH42SO4,NH4CL,NA2SO4
353 !C
354 ELSEIF (DRNH4CL.LE.RH .AND. RH.LT.DRNH42S4) THEN
355 SCASE = 'Q3'
356 CALL CALCQ32p1 ! NH42SO4,NA2SO4
357 !C
358 ELSEIF (DRNH42S4.LE.RH .AND. RH.LT.DRNA2SO4) THEN
359 SCASE = 'Q4'
360 CALL CALCQ42p1 ! NA2SO4
361 SCASE = 'Q4'
362 !C
363 ELSEIF (DRNA2SO4.LE.RH) THEN
364 SCASE = 'Q5'
365 CALL CALCQ52p1 ! Only liquid
366 SCASE = 'Q5'
367 ENDIF
368 ENDIF
369 !C
370 !C *** SULFATE POOR ; SODIUM RICH
371 !C
372 ELSE IF (SULRAT.GE.SULRATW .AND. SODRAT.GE.2.0) THEN
373 !C
374 IF(METSTBL.EQ.1) THEN
375 SCASE = 'R6'
376 CALL CALCR62p1 ! Only liquid (metastable)
377 SCASE = 'R6'
378 ELSE
379 !C
380 IF (RH.LT.DRNH4NO3) THEN
381 SCASE = 'R1'
382 CALL CALCR12p1 ! NH4NO3,NH4CL,NA2SO4,NACL,NANO3
383 !C
384 ELSEIF (DRNH4NO3.LE.RH .AND. RH.LT.DRNANO3) THEN
385 SCASE = 'R2'
386 CALL CALCR22p1 ! NH4CL,NA2SO4,NACL,NANO3
387 !C
388 ELSEIF (DRNANO3.LE.RH .AND. RH.LT.DRNACL) THEN
389 SCASE = 'R3'
390 CALL CALCR32p1 ! NH4CL,NA2SO4,NACL
391 !C
392 ELSEIF (DRNACL.LE.RH .AND. RH.LT.DRNH4CL) THEN
393 SCASE = 'R4'
394 CALL CALCR42p1 ! NH4CL,NA2SO4
395 !C
396 ELSEIF (DRNH4CL.LE.RH .AND. RH.LT.DRNA2SO4) THEN
397 SCASE = 'R5'
398 CALL CALCR52p1 ! NA2SO4
399 SCASE = 'R5'
400 !C
401 ELSEIF (DRNA2SO4.LE.RH) THEN
402 SCASE = 'R6'
403 CALL CALCR62p1 ! NO SOLID
404 SCASE = 'R6'
405 ENDIF
406 ENDIF
407 !C
408 !C *** SULFATE RICH (NO ACID)
409 !C
410 ELSEIF (1.0.LE.SULRAT .AND. SULRAT.LT.SULRATW) THEN
411 DO 100 I=1,NCOMP
412 W(I) = WAER(I)
413 100 CONTINUE
414 !C
415 IF(METSTBL.EQ.1) THEN
416 SCASE = 'I6'
417 CALL CALCI62p1 ! Only liquid (metastable)
418 SCASE = 'I6'
419 ELSE
420 !C
421 IF (RH.LT.DRNH4HS4) THEN
422 SCASE = 'I1'
423 CALL CALCI12p1 ! NA2SO4,(NH4)2SO4,NAHSO4,NH4HSO4,LC
424 SCASE = 'I1'
425 !C
426 ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRNAHSO4) THEN
427 SCASE = 'I2'
428 CALL CALCI22p1 ! NA2SO4,(NH4)2SO4,NAHSO4,LC
429 SCASE = 'I2'
430 !C
431 ELSEIF (DRNAHSO4.LE.RH .AND. RH.LT.DRLC) THEN
432 SCASE = 'I3'
433 CALL CALCI32p1 ! NA2SO4,(NH4)2SO4,LC
434 SCASE = 'I3'
435 !C
436 ELSEIF (DRLC.LE.RH .AND. RH.LT.DRNH42S4) THEN
437 SCASE = 'I4'
438 CALL CALCI42p1 ! NA2SO4,(NH4)2SO4
439 SCASE = 'I4'
440 !C
441 ELSEIF (DRNH42S4.LE.RH .AND. RH.LT.DRNA2SO4) THEN
442 SCASE = 'I5'
443 CALL CALCI52p1 ! NA2SO4
444 SCASE = 'I5'
445 !C
446 ELSEIF (DRNA2SO4.LE.RH) THEN
447 SCASE = 'I6'
448 CALL CALCI62p1 ! NO SOLIDS
449 SCASE = 'I6'
450 ENDIF
451 ENDIF
452 !C
453 CALL CALCNHP2p1 ! HNO3, NH3, HCL in gas phase
454 CALL CALCNH3P2p1
455 !C
456 !C *** SULFATE RICH (FREE ACID)
457 !C
458 ELSEIF (SULRAT.LT.1.0) THEN
459 DO 200 I=1,NCOMP
460 W(I) = WAER(I)
461 200 CONTINUE
462 !C
463 IF(METSTBL.EQ.1) THEN
464 SCASE = 'J3'
465 CALL CALCJ32p1 ! Only liquid (metastable)
466 SCASE = 'J3'
467 ELSE
468 !C
469 IF (RH.LT.DRNH4HS4) THEN
470 SCASE = 'J1'
471 CALL CALCJ12p1 ! NH4HSO4,NAHSO4
472 SCASE = 'J1'
473 !C
474 ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRNAHSO4) THEN
475 SCASE = 'J2'
476 CALL CALCJ22p1 ! NAHSO4
477 SCASE = 'J2'
478 !C
479 ELSEIF (DRNAHSO4.LE.RH) THEN
480 SCASE = 'J3'
481 CALL CALCJ32p1
482 SCASE = 'J3'
483 ENDIF
484 ENDIF
485 !C
486 CALL CALCNHP2p1 ! HNO3, NH3, HCL in gas phase
487 CALL CALCNH3P2p1
488 !C
489 ENDIF
490 !C
491 !C *** IF AFTER CALCULATIONS, SULRATW < SULRAT < 2.0
492 !C and WATER = 0 => SULFATE RICH CASE.
493 !C
494 IF (SULRATW.LE.SULRAT .AND. SULRAT.LT.2.0 &
495 .AND. WATER.LE.TINY) THEN
496 TRYLIQ = .FALSE.
497 GOTO 10
498 ENDIF
499 !C
500 RETURN
501 !C
502 !C *** END OF SUBROUTINE ISRP3R *****************************************
503 !C
504 END
505 !C
506 !C=======================================================================
507 !C
508 !C *** ISORROPIA CODE II
509 !C *** SUBROUTINE ISRP4R
510 !C *** THIS SUBROUTINE IS THE DRIVER ROUTINE FOR THE REVERSE PROBLEM OF
511 !C AN AMMONIUM-SULFATE-NITRATE-CHLORIDE-SODIUM-CALCIUM-POTTASIUM-MAGNESIUM AEROSOL SYSTEM.
512 !C THE COMPOSITION REGIME IS DETERMINED BY THE SULFATE & SODIUM
513 !C RATIOS AND BY THE AMBIENT RELATIVE HUMIDITY.
514 !C
515 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
516 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
517 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
518 !C
519 !C=======================================================================
520 !C
521 SUBROUTINE ISRP4R2p1 (WI, RHI, TEMPI)
522 INCLUDE 'module_isrpia_inc.F'
523 DIMENSION WI(NCOMP)
524 LOGICAL TRYLIQ
525 !ccC
526 !ccC *** ADJUST FOR TOO LITTLE AMMONIUM AND CHLORIDE ***********************
527 !ccC
528 !cc WI(3) = MAX (WI(3), 1.D-10) ! NH4+ : 1e-4 umoles/m3
529 !cc WI(5) = MAX (WI(5), 1.D-10) ! Cl- : 1e-4 umoles/m3
530 !C
531 !C *** INITIALIZE ALL VARIABLES ******************************************
532 !C
533 TRYLIQ = .TRUE. ! Use liquid phase sulfate poor limit
534 IPROB = 1 ! SOLVE REVERSE PROBLEM
535 !C METSTBL = 1
536 !C
537 10 CALL INIT42p1 (WI, RHI, TEMPI) ! COMMON block variables
538 !ccC
539 !ccC *** CHECK IF TOO MUCH SODIUM ; ADJUST AND ISSUE ERROR MESSAGE *********
540 !ccC
541 !cc REST = 2.D0*WAER(2) + WAER(4) + WAER(5)
542 !cc IF (WAER(1).GT.REST) THEN ! NA > 2*SO4+CL+NO3 ?
543 !cc WAER(1) = (ONE-1D-6)*REST ! Adjust Na amount
544 !cc CALL PUSHERR (0050, 'ISRP3R') ! Warning error: Na adjusted
545 !cc ENDIF
546 !C
547 !C *** CALCULATE SULFATE, CRUSTAL & SODIUM RATIOS ***********************
548 !C
549 IF (TRYLIQ) THEN ! ** WET AEROSOL
550 FRSO4 = WAER(2) - WAER(1)/2.0D0 &
551 - WAER(6) - WAER(7)/2.0D0 - WAER(8) ! SULFATE UNBOUND BY SODIUM,CALCIUM,POTTASIUM,MAGNESIUM
552 FRSO4 = MAX(FRSO4, TINY)
553 SRI = GETASR2p1(FRSO4, RHI) ! SULFATE RATIO FOR NH4+
554 SULRATW = (WAER(1)+FRSO4*SRI+WAER(6) &
555 +WAER(7)+WAER(8))/WAER(2) ! LIMITING SULFATE RATIO
556 SULRATW = MIN (SULRATW, 2.0D0)
557 ELSE
558 SULRATW = 2.0D0 ! ** DRY AEROSOL
559 ENDIF
560 SO4RAT = (WAER(1)+WAER(3)+WAER(6)+WAER(7)+WAER(8))/WAER(2)
561 CRNARAT = (WAER(1)+WAER(6)+WAER(7)+WAER(8))/WAER(2)
562 CRRAT = (WAER(6)+WAER(7)+WAER(8))/WAER(2)
563 !C
564 !C *** FIND CALCULATION REGIME FROM (SULRAT,RH) **************************
565 !C
566 !C *** SULFATE POOR ; SODIUM+CRUSTALS POOR
567 !C
568 IF (SULRATW.LE.SO4RAT .AND. CRNARAT.LT.2.0) THEN
569 !C
570 IF(METSTBL.EQ.1) THEN
571 SCASE = 'V7'
572 CALL CALCV72p1 ! Only liquid (metastable)
573 ELSE
574 !C
575 IF (RH.LT.DRNH4NO3) THEN
576 SCASE = 'V1'
577 CALL CALCV12p1 ! CaSO4, NH4NO3, NH4CL, (NH4)2SO4, MGSO4, NA2SO4, K2SO4
578 !C
579 ELSEIF (DRNH4NO3.LE.RH .AND. RH.LT.DRNH4CL) THEN
580 SCASE = 'V2'
581 CALL CALCV22p1 ! CaSO4, NH4CL, (NH4)2SO4, MGSO4, NA2SO4, K2SO4
582 !C
583 ELSEIF (DRNH4CL.LE.RH .AND. RH.LT.DRNH42S4) THEN
584 SCASE = 'V3'
585 CALL CALCV32p1 ! CaSO4, (NH4)2SO4, MGSO4, NA2SO4, K2SO4
586 !C
587 ELSEIF (DRNH42S4.LE.RH .AND. RH.LT.DRMGSO4) THEN
588 SCASE = 'V4'
589 CALL CALCV42p1 ! CaSO4, MGSO4, NA2SO4, K2SO4
590 !C
591 ELSEIF (DRMGSO4.LE.RH .AND. RH.LT.DRNA2SO4) THEN
592 SCASE = 'V5'
593 CALL CALCV52p1 ! CaSO4, NA2SO4, K2SO4
594 !C
595 ELSEIF (DRNA2SO4.LE.RH .AND. RH.LT.DRK2SO4) THEN
596 SCASE = 'V6'
597 CALL CALCV62p1 ! CaSO4, K2SO4
598 !C
599 ELSEIF (DRK2SO4.LE.RH) THEN
600 SCASE = 'V7'
601 CALL CALCV72p1 ! CaSO4
602 ENDIF
603 ENDIF
604 !C
605 !C *** SULFATE POOR: Rso4>2; (DUST + SODIUM) RICH: R(Cr+Na)>2; DUST POOR: Rcr<2.
606 !C
607 ELSEIF (SO4RAT.GE.SULRATW .AND. CRNARAT.GE.2.0) THEN
608 !C
609 IF (CRRAT.LE.2.0) THEN
610 !C
611 IF(METSTBL.EQ.1) THEN
612 SCASE = 'U8'
613 CALL CALCU82p1 ! Only liquid (metastable)
614 ELSE
615 !C
616 IF (RH.LT.DRNH4NO3) THEN
617 SCASE = 'U1'
618 CALL CALCU12p1 ! CaSO4, NH4NO3, NH4CL, MGSO4, NA2SO4, K2SO4, NACL, NANO3
619 !C
620 ELSEIF (DRNH4NO3.LE.RH .AND. RH.LT.DRNANO3) THEN
621 SCASE = 'U2'
622 CALL CALCU22p1 ! CaSO4, NH4CL, MGSO4, NA2SO4, K2SO4, NACL, NANO3
623 !C
624 ELSEIF (DRNANO3.LE.RH .AND. RH.LT.DRNACL) THEN
625 SCASE = 'U3'
626 CALL CALCU32p1 ! CaSO4, NH4CL, MGSO4, NA2SO4, K2SO4, NACL
627 !C
628 ELSEIF (DRNACL.LE.RH .AND. RH.LT.DRNH4Cl) THEN
629 SCASE = 'U4'
630 CALL CALCU42p1 ! CaSO4, NH4CL, MGSO4, NA2SO4, K2SO4
631 !C
632 ELSEIF (DRNH4Cl.LE.RH .AND. RH.LT.DRMGSO4) THEN
633 SCASE = 'U5'
634 CALL CALCU52p1 ! CaSO4, MGSO4, NA2SO4, K2SO4
635 !C
636 ELSEIF (DRMGSO4.LE.RH .AND. RH.LT.DRNA2SO4) THEN
637 SCASE = 'U6'
638 CALL CALCU62p1 ! CaSO4, NA2SO4, K2SO4
639 !C
640 ELSEIF (DRNA2SO4.LE.RH .AND. RH.LT.DRK2SO4) THEN
641 SCASE = 'U7'
642 CALL CALCU72p1 ! CaSO4, K2SO4
643 !C
644 ELSEIF (DRK2SO4.LE.RH) THEN
645 SCASE = 'U8'
646 CALL CALCU82p1 ! CaSO4
647 ENDIF
648 ENDIF
649 !C
650 !C *** SULFATE POOR: Rso4>2; (DUST + SODIUM) RICH: R(Cr+Na)>2; DUST POOR: Rcr<2.
651 !C
652 ELSEIF (CRRAT.GT.2.0) THEN
653 !C
654 IF(METSTBL.EQ.1) THEN
655 SCASE = 'W13'
656 CALL CALCW132p1 ! Only liquid (metastable)
657 ELSE
658 !C
659 IF (RH.LT.DRCACL2) THEN
660 SCASE = 'W1'
661 CALL CALCW12p1 ! CaSO4, CA(NO3)2, CACL2, K2SO4, KNO3, KCL, MGSO4,
662 !C ! MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL
663 !C
664 ELSEIF (DRCACL2.LE.RH .AND. RH.LT.DRMGCL2) THEN
665 SCASE = 'W2'
666 CALL CALCW22p1 ! CaSO4, CA(NO3)2, K2SO4, KNO3, KCL, MGSO4,
667 !C ! MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL
668 !C
669 ELSEIF (DRMGCL2.LE.RH .AND. RH.LT.DRCANO32) THEN
670 SCASE = 'W3'
671 CALL CALCW32p1 ! CaSO4, CA(NO3)2, K2SO4, KNO3, KCL, MGSO4,
672 !C ! MG(NO3)2, NANO3, NACL, NH4NO3, NH4CL
673 !C
674 ELSEIF (DRCANO32.LE.RH .AND. RH.LT.DRMGNO32) THEN
675 SCASE = 'W4'
676 CALL CALCW42p1 ! CaSO4, K2SO4, KNO3, KCL, MGSO4,
677 !C ! MG(NO3)2, NANO3, NACL, NH4NO3, NH4CL
678 !C
679 ELSEIF (DRMGNO32.LE.RH .AND. RH.LT.DRNH4NO3) THEN
680 SCASE = 'W5'
681 CALL CALCW52p1 ! CaSO4, K2SO4, KNO3, KCL, MGSO4,
682 !C ! NANO3, NACL, NH4NO3, NH4CL
683 !C
684 ELSEIF (DRNH4NO3.LE.RH .AND. RH.LT.DRNANO3) THEN
685 SCASE = 'W6'
686 CALL CALCW62p1 ! CaSO4, K2SO4, KNO3, KCL, MGSO4, NANO3, NACL, NH4CL
687 !C
688 ELSEIF (DRNANO3.LE.RH .AND. RH.LT.DRNACL) THEN
689 SCASE = 'W7'
690 CALL CALCW72p1 ! CaSO4, K2SO4, KNO3, KCL, MGSO4, NACL, NH4CL
691 !C
692 ELSEIF (DRNACL.LE.RH .AND. RH.LT.DRNH4CL) THEN
693 SCASE = 'W8'
694 CALL CALCW82p1 ! CaSO4, K2SO4, KNO3, KCL, MGSO4, NH4CL
695 !C
696 ELSEIF (DRNH4CL.LE.RH .AND. RH.LT.DRKCL) THEN
697 SCASE = 'W9'
698 CALL CALCW92p1 ! CaSO4, K2SO4, KNO3, KCL, MGSO4
699 !C
700 ELSEIF (DRKCL.LE.RH .AND. RH.LT.DRMGSO4) THEN
701 SCASE = 'W10'
702 CALL CALCW102p1 ! CaSO4, K2SO4, KNO3, MGSO4
703 !C
704 ELSEIF (DRMGSO4.LE.RH .AND. RH.LT.DRKNO3) THEN
705 SCASE = 'W11'
706 CALL CALCW112p1 ! CaSO4, K2SO4, KNO3
707 !C
708 ELSEIF (DRKNO3.LE.RH .AND. RH.LT.DRK2SO4) THEN
709 SCASE = 'W12'
710 CALL CALCW122p1 ! CaSO4, K2SO4
711 !C
712 ELSEIF (DRK2SO4.LE.RH) THEN
713 SCASE = 'W13'
714 CALL CALCW132p1 ! CaSO4
715 ENDIF
716 ENDIF
717 !C CALL CALCNH3
718 ENDIF
719 !C
720 !C *** SULFATE RICH (NO ACID): 1<Rso4<2;
721 !C
722 ELSEIF (1.0.LE.SO4RAT .AND. SO4RAT.LT.SULRATW) THEN
723 DO 800 I=1,NCOMP
724 W(I) = WAER(I)
725 800 CONTINUE
726 !C
727 IF(METSTBL.EQ.1) THEN
728 SCASE = 'L9'
729 CALL CALCL92p1 ! Only liquid (metastable)
730 ELSE
731 !C
732 IF (RH.LT.DRNH4HS4) THEN
733 SCASE = 'L1'
734 CALL CALCL12p1 ! CASO4,K2SO4,MGSO4,KHSO4,NA2SO4,(NH4)2SO4,NAHSO4,NH4HSO4,LC
735 !C
736 ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRNAHSO4) THEN
737 SCASE = 'L2'
738 CALL CALCL22p1 ! CASO4,K2SO4,MGSO4,KHSO4,NA2SO4,(NH4)2SO4,NAHSO4,LC
739 !C
740 ELSEIF (DRNAHSO4.LE.RH .AND. RH.LT.DRLC) THEN
741 SCASE = 'L3'
742 CALL CALCL32p1 ! CASO4,K2SO4,MGSO4,KHSO4,NA2SO4,(NH4)2SO4,LC
743 !C
744 ELSEIF (DRLC.LE.RH .AND. RH.LT.DRNH42S4) THEN
745 SCASE = 'L4'
746 CALL CALCL42p1 ! CASO4,K2SO4,MGSO4,KHSO4,NA2SO4,(NH4)2SO4
747 !C
748 ELSEIF (DRNH42S4.LE.RH .AND. RH.LT.DRKHSO4) THEN
749 SCASE = 'L5'
750 CALL CALCL52p1 ! CASO4,K2SO4,MGSO4,KHSO4,NA2SO4
751 !C
752 ELSEIF (DRKHSO4.LE.RH .AND. RH.LT.DRMGSO4) THEN
753 SCASE = 'L6'
754 CALL CALCL62p1 ! CASO4,K2SO4,MGSO4,NA2SO4
755 !C
756 ELSEIF (DRMGSO4.LE.RH .AND. RH.LT.DRNA2SO4) THEN
757 SCASE = 'L7'
758 CALL CALCL72p1 ! CASO4,K2SO4,NA2SO4
759 !C
760 ELSEIF (DRNA2SO4.LE.RH .AND. RH.LT.DRK2SO4) THEN
761 SCASE = 'L8'
762 CALL CALCL82p1 ! CASO4,K2SO4
763 !C
764 ELSEIF (DRK2SO4.LE.RH) THEN
765 SCASE = 'L9'
766 CALL CALCL92p1 ! CaSO4
767 ENDIF
768 ENDIF
769 !C
770 CALL CALCNHP2p1 ! MINOR SPECIES: HNO3, HCl
771 CALL CALCNH3P2p1 ! NH3
772 !C
773 !C *** SULFATE SUPER RICH (FREE ACID): Rso4<1;
774 !C
775 ELSEIF (SO4RAT.LT.1.0) THEN
776 DO 900 I=1,NCOMP
777 W(I) = WAER(I)
778 900 CONTINUE
779 !C
780 IF(METSTBL.EQ.1) THEN
781 SCASE = 'K4'
782 CALL CALCK42p1 ! Only liquid (metastable)
783 ELSE
784 !C
785 IF (RH.LT.DRNH4HS4) THEN ! RH < 0.4
786 SCASE = 'K1'
787 CALL CALCK12p1 ! NH4HSO4,NAHSO4,KHSO4,CASO4
788 !C
789 ELSEIF (DRNH4HS4.LE.RH .AND. RH.LT.DRNAHSO4) THEN
790 SCASE = 'K2'
791 CALL CALCK22p1 ! NAHSO4,KHSO4,CASO4
792 !C
793 ELSEIF (DRNAHSO4.LE.RH .AND. RH.LT.DRKHSO4) THEN
794 SCASE = 'K3'
795 CALL CALCK32p1 ! KHSO4,CASO4 0.52 < RH < 0.86
796 !C
797 ELSEIF (DRKHSO4.LE.RH) THEN
798 SCASE = 'K4'
799 CALL CALCK42p1 ! CASO4
800 ENDIF
801 ENDIF
802 !C
803 CALL CALCNHP2p1 ! MINOR SPECIES: HNO3, HCl
804 CALL CALCNH3P2p1 ! NH3
805 !C
806 ENDIF
807 !C
808 !C *** IF AFTER CALCULATIONS, SULRATW < SO4RAT < 2.0
809 !C and WATER = 0 => SULFATE RICH CASE.
810 !C
811 IF (SULRATW.LE.SO4RAT .AND. SO4RAT.LT.2.0 &
812 .AND. WATER.LE.TINY) THEN
813 TRYLIQ = .FALSE.
814 GOTO 10
815 ENDIF
816 !C
817 RETURN
818 !C
819 !C *** END OF SUBROUTINE ISRP4R *****************************************
820 !C
821 END
822 !C=======================================================================
823 !C
824 !C *** ISORROPIA CODE
825 !C *** SUBROUTINE CALCS2
826 !C *** CASE S2
827 !C
828 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
829 !C 1. SULFATE POOR (SULRAT > 2.0)
830 !C 2. LIQUID AEROSOL PHASE ONLY POSSIBLE
831 !C
832 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
833 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
834 !C *** WRITTEN BY ATHANASIOS NENES
835 !C
836 !C=======================================================================
837 !C
838 SUBROUTINE CALCS22p1
839 INCLUDE 'module_isrpia_inc.F'
840 DOUBLE PRECISION NH4I, NH3GI, NH3AQ
841 !C
842 !C *** SETUP PARAMETERS ************************************************
843 !C
844 CALAOU =.TRUE. ! Outer loop activity calculation flag
845 FRST =.TRUE.
846 CALAIN =.TRUE.
847 !C
848 !C *** CALCULATE WATER CONTENT *****************************************
849 !C
850 MOLALR(4)= MIN(WAER(2), 0.5d0*WAER(3))
851 WATER = MOLALR(4)/M0(4) ! ZSR correlation
852 !C
853 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
854 !C
855 DO 10 I=1,NSWEEP
856 !CC A21 = XK21*WATER*R*TEMP
857 A2 = XK2 *R*TEMP/XKW/RH*(GAMA(8)/GAMA(9))**2.
858 AKW = XKW *RH*WATER*WATER
859 !C
860 NH4I = WAER(3)
861 SO4I = WAER(2)
862 HSO4I= ZERO
863 !C
864 CALL CALCPH2p1 (2.D0*SO4I - NH4I, HI, OHI) ! Get pH
865 !C
866 NH3AQ = ZERO ! AMMONIA EQUILIBRIUM
867 IF (HI.LT.OHI) THEN
868 CALL CALCAMAQ2p1 (NH4I, OHI, DEL)
869 NH4I = MAX (NH4I-DEL, ZERO)
870 OHI = MAX (OHI -DEL, TINY)
871 NH3AQ = DEL
872 HI = AKW/OHI
873 ENDIF
874 !C
875 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL) ! SULFATE EQUILIBRIUM
876 SO4I = SO4I - DEL
877 HI = HI - DEL
878 HSO4I = DEL
879 !C
880 NH3GI = NH4I/HI/A2 ! NH3AQ/A21
881 !C
882 !C *** SPECIATION & WATER CONTENT ***************************************
883 !C
884 MOLAL(1) = HI
885 MOLAL(3) = NH4I
886 MOLAL(5) = SO4I
887 MOLAL(6) = HSO4I
888 COH = OHI
889 GASAQ(1) = NH3AQ
890 GNH3 = NH3GI
891 !C
892 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
893 !C
894 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
895 CALL CALCACT2p1
896 ELSE
897 GOTO 20
898 ENDIF
899 10 CONTINUE
900 !C
901 20 RETURN
902 !C
903 !C *** END OF SUBROUTINE CALCS2 ****************************************
904 !C
905 END
906 !C=======================================================================
907 !C
908 !C *** ISORROPIA CODE
909 !C *** SUBROUTINE CALCS1
910 !C *** CASE S1
911 !C
912 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
913 !C 1. SULFATE POOR (SULRAT > 2.0)
914 !C 2. SOLID AEROSOL ONLY
915 !C 3. SOLIDS POSSIBLE : (NH4)2SO4
916 !C
917 !C A SIMPLE MATERIAL BALANCE IS PERFORMED, AND THE SOLID (NH4)2SO4
918 !C IS CALCULATED FROM THE SULFATES. THE EXCESS AMMONIA REMAINS IN
919 !C THE GAS PHASE.
920 !C
921 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
922 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
923 !C *** WRITTEN BY ATHANASIOS NENES
924 !C
925 !C=======================================================================
926 !C
927 SUBROUTINE CALCS12p1
928 INCLUDE 'module_isrpia_inc.F'
929 !C
930 CNH42S4 = MIN(WAER(2),0.5d0*WAER(3)) ! For bad input problems
931 GNH3 = ZERO
932 !C
933 W(2) = CNH42S4
934 W(3) = 2.D0*CNH42S4 + GNH3
935 !C
936 RETURN
937 !C
938 !C *** END OF SUBROUTINE CALCS1 ******************************************
939 !C
940 END
943 !C=======================================================================
944 !C
945 !C *** ISORROPIA CODE
946 !C *** SUBROUTINE CALCN3
947 !C *** CASE N3
948 !C
949 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
950 !C 1. SULFATE POOR (SULRAT > 2.0)
951 !C 2. THERE IS ONLY A LIQUID PHASE
952 !C
953 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
954 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
955 !C *** WRITTEN BY ATHANASIOS NENES
956 !C
957 !C=======================================================================
958 !C
959 SUBROUTINE CALCN32p1
960 INCLUDE 'module_isrpia_inc.F'
961 DOUBLE PRECISION NH4I, NO3I, NH3AQ, NO3AQ
962 !C
963 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
964 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
965 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
966 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
967 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
968 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
969 !C
970 !C *** SETUP PARAMETERS ************************************************
971 !C
972 CALAOU =.TRUE. ! Outer loop activity calculation flag
973 FRST =.TRUE.
974 CALAIN =.TRUE.
975 !C
976 !C *** AEROSOL WATER CONTENT
977 !C
978 MOLALR(4) = MIN(WAER(2),0.5d0*WAER(3)) ! (NH4)2SO4
979 AML5 = MAX(WAER(3)-2.D0*MOLALR(4),ZERO) ! "free" NH4
980 MOLALR(5) = MAX(MIN(AML5,WAER(4)), ZERO) ! NH4NO3=MIN("free",NO3)
981 WATER = MOLALR(4)/M0(4) + MOLALR(5)/M0(5)
982 WATER = MAX(WATER, TINY)
983 !C
984 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
985 !C
986 DO 10 I=1,NSWEEP
987 A2 = XK2 *R*TEMP/XKW/RH*(GAMA(8)/GAMA(9))**2.
988 !CC A21 = XK21*WATER*R*TEMP
989 A3 = XK4*R*TEMP*(WATER/GAMA(10))**2.0
990 A4 = XK7*(WATER/GAMA(4))**3.0
991 AKW = XKW *RH*WATER*WATER
992 !C
993 !C ION CONCENTRATIONS
994 !C
995 NH4I = WAER(3)
996 NO3I = WAER(4)
997 SO4I = WAER(2)
998 HSO4I = ZERO
999 !C
1000 CALL CALCPH2p1 (2.D0*SO4I + NO3I - NH4I, HI, OHI)
1001 !C
1002 !C AMMONIA ASSOCIATION EQUILIBRIUM
1003 !C
1004 NH3AQ = ZERO
1005 NO3AQ = ZERO
1006 GG = 2.D0*SO4I + NO3I - NH4I
1007 IF (HI.LT.OHI) THEN
1008 CALL CALCAMAQ22p1 (-GG, NH4I, OHI, NH3AQ)
1009 HI = AKW/OHI
1010 ELSE
1011 HI = ZERO
1012 CALL CALCNIAQ22p1 (GG, NO3I, HI, NO3AQ) ! HNO3
1013 !C
1014 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
1015 !C
1016 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
1017 SO4I = SO4I - DEL
1018 HI = HI - DEL
1019 HSO4I = DEL
1020 OHI = AKW/HI
1021 ENDIF
1022 !C
1023 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
1024 !C
1025 MOLAL (1) = HI
1026 MOLAL (3) = NH4I
1027 MOLAL (5) = SO4I
1028 MOLAL (6) = HSO4I
1029 MOLAL (7) = NO3I
1030 COH = OHI
1031 !C
1032 CNH42S4 = ZERO
1033 CNH4NO3 = ZERO
1034 !C
1035 GASAQ(1) = NH3AQ
1036 GASAQ(3) = NO3AQ
1037 !C
1038 GHNO3 = HI*NO3I/A3
1039 GNH3 = NH4I/HI/A2 ! NH3AQ/A21
1040 !C
1041 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP ******************
1042 !C
1043 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
1044 CALL CALCACT2p1
1045 ELSE
1046 GOTO 20
1047 ENDIF
1048 10 CONTINUE
1049 !C
1050 !C *** RETURN ***********************************************************
1051 !C
1052 20 RETURN
1053 !C
1054 !C *** END OF SUBROUTINE CALCN3 *****************************************
1055 !C
1056 END
1057 !C=======================================================================
1058 !C
1059 !C *** ISORROPIA CODE
1060 !C *** SUBROUTINE CALCN2
1061 !C *** CASE N2
1062 !C
1063 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
1064 !C 1. SULFATE POOR (SULRAT > 2.0)
1065 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
1066 !C 3. SOLIDS POSSIBLE : (NH4)2SO4
1067 !C
1068 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
1069 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
1070 !C *** WRITTEN BY ATHANASIOS NENES
1071 !C
1072 !C=======================================================================
1073 !C
1074 SUBROUTINE CALCN22p1
1075 INCLUDE 'module_isrpia_inc.F'
1076 !C
1077 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
1078 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
1079 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
1080 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
1081 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
1082 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
1083 !C
1084 !C *** SETUP PARAMETERS ************************************************
1085 !C
1086 CHI1 = MIN(WAER(2),0.5d0*WAER(3)) ! (NH4)2SO4
1087 CHI2 = MAX(WAER(3) - 2.D0*CHI1, ZERO) ! "Free" NH4+
1088 CHI3 = MAX(WAER(4) - CHI2, ZERO) ! "Free" NO3
1089 !C
1090 PSI2 = CHI2
1091 PSI3 = CHI3
1092 !C
1093 CALAOU = .TRUE. ! Outer loop activity calculation flag
1094 PSI1LO = TINY ! Low limit
1095 PSI1HI = CHI1 ! High limit
1096 !C
1097 !C *** INITIAL VALUES FOR BISECTION ************************************
1098 !C
1099 X1 = PSI1HI
1100 Y1 = FUNCN22p1 (X1)
1101 IF (Y1.LE.EPS) RETURN ! IF (ABS(Y1).LE.EPS .OR. Y1.LE.ZERO) RETURN
1102 YHI= Y1 ! Save Y-value at HI position
1103 !C
1104 !C *** ROOT TRACKING ; FOR THE RANGE OF HI AND LO **********************
1105 !C
1106 DX = (PSI1HI-PSI1LO)/FLOAT(NDIV)
1107 DO 10 I=1,NDIV
1108 X2 = MAX(X1-DX, ZERO)
1109 Y2 = FUNCN22p1 (X2)
1110 IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y2).LT.ZERO) GOTO 20 ! (Y1*Y2.LT.ZERO)
1111 X1 = X2
1112 Y1 = Y2
1113 10 CONTINUE
1114 !C
1115 !C *** NO SUBDIVISION WITH SOLUTION FOUND
1116 !C
1117 YLO= Y1 ! Save Y-value at Hi position
1118 IF (ABS(Y2) .LT. EPS) THEN ! X2 IS A SOLUTION
1119 RETURN
1120 !C
1121 !C *** { YLO, YHI } < 0.0 THE SOLUTION IS ALWAYS UNDERSATURATED WITH NH3
1122 !C
1123 ELSE IF (YLO.LT.ZERO .AND. YHI.LT.ZERO) THEN
1124 P4 = CHI4
1125 YY = FUNCN22p1(P4)
1126 GOTO 50
1127 !C
1128 !C *** { YLO, YHI } > 0.0 THE SOLUTION IS ALWAYS SUPERSATURATED WITH NH3
1129 !C
1130 ELSE IF (YLO.GT.ZERO .AND. YHI.GT.ZERO) THEN
1131 P4 = TINY
1132 YY = FUNCN22p1(P4)
1133 GOTO 50
1134 ELSE
1135 CALL PUSHERR2p1 (0001, 'CALCN2') ! WARNING ERROR: NO SOLUTION
1136 RETURN
1137 ENDIF
1138 !C
1139 !C *** PERFORM BISECTION ***********************************************
1140 !C
1141 20 DO 30 I=1,MAXIT
1142 X3 = 0.5*(X1+X2)
1143 Y3 = FUNCN22p1 (X3)
1144 IF (SIGN(1.d0,Y1)*SIGN(1.d0,Y3) .LE. ZERO) THEN ! (Y1*Y3 .LE. ZERO)
1145 Y2 = Y3
1146 X2 = X3
1147 ELSE
1148 Y1 = Y3
1149 X1 = X3
1150 ENDIF
1151 IF (ABS(X2-X1) .LE. EPS*X1) GOTO 40
1152 30 CONTINUE
1153 CALL PUSHERR2p1 (0002, 'CALCN2') ! WARNING ERROR: NO CONVERGENCE
1154 !C
1155 !C *** CONVERGED ; RETURN **********************************************
1156 !C
1157 40 X3 = 0.5*(X1+X2)
1158 Y3 = FUNCN22p1 (X3)
1159 50 CONTINUE
1160 RETURN
1161 !C
1162 !C *** END OF SUBROUTINE CALCN2 ******************************************
1163 !C
1164 END
1168 !C======================================================================
1169 !C
1170 !C *** ISORROPIA CODE
1171 !C *** FUNCTION FUNCN2
1172 !C *** CASE D2
1173 !C FUNCTION THAT SOLVES THE SYSTEM OF EQUATIONS FOR CASE D2 ;
1174 !C AND RETURNS THE VALUE OF THE ZEROED FUNCTION IN FUNCN2.
1175 !C
1176 !C=======================================================================
1177 !C
1178 DOUBLE PRECISION FUNCTION FUNCN22p1 (P1)
1179 INCLUDE 'module_isrpia_inc.F'
1180 DOUBLE PRECISION NH4I, NO3I, NH3AQ, NO3AQ
1181 !C
1182 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
1183 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
1184 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
1185 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
1186 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
1187 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
1188 !C
1189 !C *** SETUP PARAMETERS ************************************************
1190 !C
1191 FRST = .TRUE.
1192 CALAIN = .TRUE.
1193 PSI1 = P1
1194 !C
1195 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
1196 !C
1197 DO 10 I=1,NSWEEP
1198 A2 = XK2 *R*TEMP/XKW/RH*(GAMA(8)/GAMA(9))**2.
1199 !CC A21 = XK21*WATER*R*TEMP
1200 A3 = XK4*R*TEMP*(WATER/GAMA(10))**2.0
1201 A4 = XK7*(WATER/GAMA(4))**3.0
1202 AKW = XKW *RH*WATER*WATER
1203 !C
1204 !C ION CONCENTRATIONS
1205 !C
1206 NH4I = 2.D0*PSI1 + PSI2
1207 NO3I = PSI2 + PSI3
1208 SO4I = PSI1
1209 HSO4I = ZERO
1210 !C
1211 CALL CALCPH2p1 (2.D0*SO4I + NO3I - NH4I, HI, OHI)
1212 !C
1213 !C AMMONIA ASSOCIATION EQUILIBRIUM
1214 !C
1215 NH3AQ = ZERO
1216 NO3AQ = ZERO
1217 GG = 2.D0*SO4I + NO3I - NH4I
1218 IF (HI.LT.OHI) THEN
1219 CALL CALCAMAQ22p1 (-GG, NH4I, OHI, NH3AQ)
1220 HI = AKW/OHI
1221 ELSE
1222 HI = ZERO
1223 CALL CALCNIAQ22p1 (GG, NO3I, HI, NO3AQ) ! HNO3
1224 !C
1225 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
1226 !C
1227 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
1228 SO4I = SO4I - DEL
1229 HI = HI - DEL
1230 HSO4I = DEL
1231 OHI = AKW/HI
1232 ENDIF
1233 !C
1234 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
1235 !C
1236 MOLAL (1) = HI
1237 MOLAL (3) = NH4I
1238 MOLAL (5) = SO4I
1239 MOLAL (6) = HSO4I
1240 MOLAL (7) = NO3I
1241 COH = OHI
1242 !C
1243 CNH42S4 = CHI1 - PSI1
1244 CNH4NO3 = ZERO
1245 !C
1246 GASAQ(1) = NH3AQ
1247 GASAQ(3) = NO3AQ
1248 !C
1249 GHNO3 = HI*NO3I/A3
1250 GNH3 = NH4I/HI/A2 ! NH3AQ/A21
1251 !C
1252 !C *** CALCULATE MOLALR ARRAY, WATER AND ACTIVITIES **********************
1253 !C
1254 CALL CALCMR2p1
1255 !C
1256 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
1257 !C
1258 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
1259 CALL CALCACT2p1
1260 ELSE
1261 GOTO 20
1262 ENDIF
1263 10 CONTINUE
1264 !C
1265 !C *** CALCULATE OBJECTIVE FUNCTION ************************************
1266 !C
1267 20 FUNCN22p1= NH4I*NH4I*SO4I/A4 - ONE
1268 RETURN
1269 !C
1270 !C *** END OF FUNCTION FUNCN2 ********************************************
1271 !C
1272 END
1273 !C=======================================================================
1274 !C
1275 !C *** ISORROPIA CODE
1276 !C *** SUBROUTINE CALCN1
1277 !C *** CASE N1
1278 !C
1279 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
1280 !C 1. SULFATE POOR (SULRAT > 2.0)
1281 !C 2. SOLID AEROSOL ONLY
1282 !C 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4NO3
1283 !C
1284 !C THERE ARE TWO REGIMES DEFINED BY RELATIVE HUMIDITY:
1285 !C 1. RH < MDRH ; ONLY SOLID PHASE POSSIBLE (SUBROUTINE CALCN1A)
1286 !C 2. RH >= MDRH ; LIQUID PHASE POSSIBLE (MDRH REGION)
1287 !C
1288 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
1289 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
1290 !C *** WRITTEN BY ATHANASIOS NENES
1291 !C
1292 !C=======================================================================
1293 !C
1294 SUBROUTINE CALCN12p1
1295 INCLUDE 'module_isrpia_inc.F'
1296 EXTERNAL CALCN1A2p1, CALCN22p1
1297 !C
1298 !C *** REGIME DEPENDS UPON THE AMBIENT RELATIVE HUMIDITY *****************
1299 !C
1300 IF (RH.LT.DRMASAN) THEN
1301 SCASE = 'N1 ; SUBCASE 1'
1302 CALL CALCN1A2p1 ! SOLID PHASE ONLY POSSIBLE
1303 SCASE = 'N1 ; SUBCASE 1'
1304 ELSE
1305 SCASE = 'N1 ; SUBCASE 2'
1306 CALL CALCMDRP2p1 (RH, DRMASAN, DRNH4NO3, CALCN1A2p1, CALCN22p1)
1307 SCASE = 'N1 ; SUBCASE 2'
1308 ENDIF
1309 !C
1310 RETURN
1311 !C
1312 !C *** END OF SUBROUTINE CALCN1 ******************************************
1313 !C
1314 END
1318 !C=======================================================================
1319 !C
1320 !C *** ISORROPIA CODE
1321 !C *** SUBROUTINE CALCN1A
1322 !C *** CASE N1 ; SUBCASE 1
1323 !C
1324 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
1325 !C 1. SULFATE POOR (SULRAT > 2.0)
1326 !C 2. SOLID AEROSOL ONLY
1327 !C 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4NO3
1328 !C
1329 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
1330 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
1331 !C *** WRITTEN BY ATHANASIOS NENES
1332 !C
1333 !C=======================================================================
1334 !C
1335 SUBROUTINE CALCN1A2p1
1336 INCLUDE 'module_isrpia_inc.F'
1337 !C
1338 !C *** SETUP PARAMETERS *************************************************
1339 !C
1340 !CCC A1 = XK10/R/TEMP/R/TEMP
1341 !C
1342 !C *** CALCULATE AEROSOL COMPOSITION ************************************
1343 !C
1344 !CCC CHI1 = 2.D0*WAER(4) ! Free parameter ; arbitrary value.
1345 PSI1 = WAER(4)
1346 !C
1347 !C *** The following statment is here to avoid negative NH4+ values in
1348 !C CALCN? routines that call CALCN1A
1349 !C
1350 PSI2 = MAX(MIN(WAER(2),0.5d0*(WAER(3)-PSI1)),TINY)
1351 !C
1352 CNH4NO3 = PSI1
1353 CNH42S4 = PSI2
1354 !C
1355 !CCC GNH3 = CHI1 + PSI1 + 2.0*PSI2
1356 !CCC GHNO3 = A1/(CHI1-PSI1) + PSI1
1357 GNH3 = ZERO
1358 GHNO3 = ZERO
1359 !C
1360 W(2) = PSI2
1361 W(3) = GNH3 + PSI1 + 2.0*PSI2
1362 W(4) = GHNO3 + PSI1
1363 !C
1364 RETURN
1365 !C
1366 !C *** END OF SUBROUTINE CALCN1A *****************************************
1367 !C
1368 END
1370 !C=======================================================================
1371 !C
1372 !C *** ISORROPIA CODE
1373 !C *** SUBROUTINE CALCQ5
1374 !C *** CASE Q5
1375 !C
1376 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
1377 !C 1. SULFATE POOR (SULRAT > 2.0); SODIUM POOR (SODRAT < 2.0)
1378 !C 2. LIQUID AND SOLID PHASES ARE POSSIBLE
1379 !C
1380 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
1381 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
1382 !C *** WRITTEN BY ATHANASIOS NENES
1383 !C
1384 !C=======================================================================
1385 !C
1386 SUBROUTINE CALCQ52p1
1387 INCLUDE 'module_isrpia_inc.F'
1388 !C
1389 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ
1390 !C
1391 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
1392 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
1393 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
1394 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
1395 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
1396 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
1397 !C
1398 !C *** SETUP PARAMETERS ************************************************
1399 !C
1400 FRST =.TRUE.
1401 CALAIN =.TRUE.
1402 CALAOU =.TRUE.
1403 !C
1404 !C *** CALCULATE INITIAL SOLUTION ***************************************
1405 !C
1406 CALL CALCQ1A2p1
1407 !C
1408 PSI1 = CNA2SO4 ! SALTS DISSOLVED
1409 PSI4 = CNH4CL
1410 PSI5 = CNH4NO3
1411 PSI6 = CNH42S4
1412 !C
1413 CALL CALCMR2p1 ! WATER
1414 !C
1415 NH3AQ = ZERO
1416 NO3AQ = ZERO
1417 CLAQ = ZERO
1418 !C
1419 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
1420 !C
1421 DO 10 I=1,NSWEEP
1422 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
1423 !C
1424 !C ION CONCENTRATIONS
1425 !C
1426 NAI = WAER(1)
1427 SO4I = WAER(2)
1428 NH4I = WAER(3)
1429 NO3I = WAER(4)
1430 CLI = WAER(5)
1431 !C
1432 !C SOLUTION ACIDIC OR BASIC?
1433 !C
1434 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
1435 IF (GG.GT.TINY) THEN ! H+ in excess
1436 BB =-GG
1437 CC =-AKW
1438 DD = BB*BB - 4.D0*CC
1439 HI = 0.5D0*(-BB + SQRT(DD))
1440 OHI= AKW/HI
1441 ELSE ! OH- in excess
1442 BB = GG
1443 CC =-AKW
1444 DD = BB*BB - 4.D0*CC
1445 OHI= 0.5D0*(-BB + SQRT(DD))
1446 HI = AKW/OHI
1447 ENDIF
1448 !C
1449 !C UNDISSOCIATED SPECIES EQUILIBRIA
1450 !C
1451 IF (HI.LT.OHI) THEN
1452 CALL CALCAMAQ22p1 (-GG, NH4I, OHI, NH3AQ)
1453 HI = AKW/OHI
1454 HSO4I = ZERO
1455 ELSE
1456 GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
1457 GGCL = MAX(GG-GGNO3, ZERO)
1458 IF (GGCL .GT.TINY) CALL CALCCLAQ22p1 (GGCL, CLI, HI, CLAQ) ! HCl
1459 IF (GGNO3.GT.TINY) THEN
1460 IF (GGCL.LE.TINY) HI = ZERO
1461 CALL CALCNIAQ22p1 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
1462 ENDIF
1463 !C
1464 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
1465 !C
1466 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
1467 SO4I = SO4I - DEL
1468 HI = HI - DEL
1469 HSO4I = DEL
1470 OHI = AKW/HI
1471 ENDIF
1472 !C
1473 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
1474 !C
1475 MOLAL(1) = HI
1476 MOLAL(2) = NAI
1477 MOLAL(3) = NH4I
1478 MOLAL(4) = CLI
1479 MOLAL(5) = SO4I
1480 MOLAL(6) = HSO4I
1481 MOLAL(7) = NO3I
1482 !C
1483 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
1484 !C
1485 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
1486 CALL CALCACT2p1
1487 ELSE
1488 GOTO 20
1489 ENDIF
1490 10 CONTINUE
1491 !ccc CALL PUSHERR (0002, 'CALCQ5') ! WARNING ERROR: NO CONVERGENCE
1492 !C
1493 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
1494 !C
1495 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
1496 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
1497 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
1498 !C
1499 GNH3 = NH4I/HI/A2
1500 GHNO3 = HI*NO3I/A3
1501 GHCL = HI*CLI /A4
1502 !C
1503 GASAQ(1)= NH3AQ
1504 GASAQ(2)= CLAQ
1505 GASAQ(3)= NO3AQ
1506 !C
1507 CNH42S4 = ZERO
1508 CNH4NO3 = ZERO
1509 CNH4CL = ZERO
1510 CNACL = ZERO
1511 CNANO3 = ZERO
1512 CNA2SO4 = ZERO
1513 !C
1514 RETURN
1515 !C
1516 !C *** END OF SUBROUTINE CALCQ5 ******************************************
1517 !C
1518 END
1519 !C
1520 !C=======================================================================
1521 !C
1522 !C *** ISORROPIA CODE
1523 !C *** SUBROUTINE CALCQ4
1524 !C *** CASE Q4
1525 !C
1526 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
1527 !C 1. SULFATE POOR (SULRAT > 2.0); SODIUM POOR (SODRAT < 2.0)
1528 !C 2. LIQUID AND SOLID PHASES ARE POSSIBLE
1529 !C
1530 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
1531 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
1532 !C *** WRITTEN BY ATHANASIOS NENES
1533 !C
1534 !C=======================================================================
1535 !C
1536 SUBROUTINE CALCQ42p1
1537 INCLUDE 'module_isrpia_inc.F'
1538 !C
1539 LOGICAL PSCONV1
1540 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ
1541 !C
1542 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
1543 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
1544 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
1545 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
1546 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
1547 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
1548 !C
1549 !C *** SETUP PARAMETERS ************************************************
1550 !C
1551 FRST =.TRUE.
1552 CALAIN =.TRUE.
1553 CALAOU =.TRUE.
1554 !C
1555 PSCONV1 =.TRUE.
1556 PSI1O =-GREAT
1557 ROOT3 = ZERO
1558 !C
1559 !C *** CALCULATE INITIAL SOLUTION ***************************************
1560 !C
1561 CALL CALCQ1A2p1
1562 !C
1563 CHI1 = CNA2SO4 ! SALTS
1564 !C
1565 PSI1 = CNA2SO4 ! AMOUNT DISSOLVED
1566 PSI4 = CNH4CL
1567 PSI5 = CNH4NO3
1568 PSI6 = CNH42S4
1569 !C
1570 CALL CALCMR2p1 ! WATER
1571 !C
1572 NAI = WAER(1) ! LIQUID CONCENTRATIONS
1573 SO4I = WAER(2)
1574 NH4I = WAER(3)
1575 NO3I = WAER(4)
1576 CLI = WAER(5)
1577 HSO4I = ZERO
1578 NH3AQ = ZERO
1579 NO3AQ = ZERO
1580 CLAQ = ZERO
1581 !C
1582 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
1583 !C
1584 DO 10 I=1,NSWEEP
1585 A5 = XK5 *(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
1586 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
1587 !C
1588 !C SODIUM SULFATE
1589 !C
1590 IF (NAI*NAI*SO4I .GT. A5) THEN
1591 BB =-(WAER(2) + WAER(1))
1592 CC = WAER(1)*WAER(2) + 0.25*WAER(1)*WAER(1)
1593 DD =-0.25*(WAER(1)*WAER(1)*WAER(2) - A5)
1594 CALL POLY32p1(BB, CC, DD, ROOT3, ISLV)
1595 IF (ISLV.NE.0) ROOT3 = TINY
1596 ROOT3 = MIN (ROOT3, WAER(1)/2.0, WAER(2), CHI1)
1597 ROOT3 = MAX (ROOT3, ZERO)
1598 PSI1 = CHI1-ROOT3
1599 ENDIF
1600 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
1601 PSI1O = PSI1
1602 !C
1603 !C ION CONCENTRATIONS ; CORRECTIONS
1604 !C
1605 NAI = WAER(1) - 2.D0*ROOT3
1606 SO4I= WAER(2) - ROOT3
1607 NH4I = WAER(3)
1608 NO3I = WAER(4)
1609 CLI = WAER(5)
1610 !C
1611 !C SOLUTION ACIDIC OR BASIC?
1612 !C
1613 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
1614 IF (GG.GT.TINY) THEN ! H+ in excess
1615 BB =-GG
1616 CC =-AKW
1617 DD = BB*BB - 4.D0*CC
1618 HI = 0.5D0*(-BB + SQRT(DD))
1619 OHI= AKW/HI
1620 ELSE ! OH- in excess
1621 BB = GG
1622 CC =-AKW
1623 DD = BB*BB - 4.D0*CC
1624 OHI= 0.5D0*(-BB + SQRT(DD))
1625 HI = AKW/OHI
1626 ENDIF
1627 !C
1628 !C UNDISSOCIATED SPECIES EQUILIBRIA
1629 !C
1630 IF (HI.LT.OHI) THEN
1631 CALL CALCAMAQ22p1 (-GG, NH4I, OHI, NH3AQ)
1632 HI = AKW/OHI
1633 HSO4I = ZERO
1634 ELSE
1635 GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
1636 GGCL = MAX(GG-GGNO3, ZERO)
1637 IF (GGCL .GT.TINY) CALL CALCCLAQ22p1 (GGCL, CLI, HI, CLAQ) ! HCl
1638 IF (GGNO3.GT.TINY) THEN
1639 IF (GGCL.LE.TINY) HI = ZERO
1640 CALL CALCNIAQ22p1 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
1641 ENDIF
1642 !C
1643 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
1644 !C
1645 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
1646 SO4I = SO4I - DEL
1647 HI = HI - DEL
1648 HSO4I = DEL
1649 OHI = AKW/HI
1650 ENDIF
1651 !C
1652 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
1653 !C
1654 MOLAL(1) = HI
1655 MOLAL(2) = NAI
1656 MOLAL(3) = NH4I
1657 MOLAL(4) = CLI
1658 MOLAL(5) = SO4I
1659 MOLAL(6) = HSO4I
1660 MOLAL(7) = NO3I
1661 !C
1662 !C *** CALCULATE WATER **************************************************
1663 !C
1664 CALL CALCMR2p1
1665 !C
1666 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
1667 !C
1668 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
1669 CALL CALCACT2p1
1670 ELSE
1671 IF (PSCONV1) GOTO 20
1672 ENDIF
1673 10 CONTINUE
1674 !ccc CALL PUSHERR (0002, 'CALCQ4') ! WARNING ERROR: NO CONVERGENCE
1675 !C
1676 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
1677 !C
1678 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
1679 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
1680 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
1681 !C
1682 GNH3 = NH4I/HI/A2
1683 GHNO3 = HI*NO3I/A3
1684 GHCL = HI*CLI /A4
1685 !C
1686 GASAQ(1)= NH3AQ
1687 GASAQ(2)= CLAQ
1688 GASAQ(3)= NO3AQ
1689 !C
1690 CNH42S4 = ZERO
1691 CNH4NO3 = ZERO
1692 CNH4CL = ZERO
1693 CNACL = ZERO
1694 CNANO3 = ZERO
1695 CNA2SO4 = CHI1 - PSI1
1696 !C
1697 RETURN
1698 !C
1699 !C *** END OF SUBROUTINE CALCQ4 ******************************************
1700 !C
1701 END
1702 !C=======================================================================
1703 !C
1704 !C *** ISORROPIA CODE
1705 !C *** SUBROUTINE CALCQ3
1706 !C *** CASE Q3
1707 !C
1708 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
1709 !C 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
1710 !C 2. SOLID & LIQUID AEROSOL POSSIBLE
1711 !C 3. SOLIDS POSSIBLE : NH4CL, NA2SO4, NANO3, NACL
1712 !C
1713 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
1714 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
1715 !C *** WRITTEN BY ATHANASIOS NENES
1716 !C
1717 !C=======================================================================
1718 !C
1719 SUBROUTINE CALCQ32p1
1720 INCLUDE 'module_isrpia_inc.F'
1721 LOGICAL EXNO, EXCL
1722 EXTERNAL CALCQ1A2p1, CALCQ42p1
1723 !C
1724 !C *** REGIME DEPENDS ON AMBIENT RELATIVE HUMIDITY & POSSIBLE SPECIES ***
1725 !C
1726 EXNO = WAER(4).GT.TINY
1727 EXCL = WAER(5).GT.TINY
1728 !C
1729 IF (EXNO .OR. EXCL) THEN ! *** NITRATE OR CHLORIDE EXISTS
1730 SCASE = 'Q3 ; SUBCASE 1'
1731 CALL CALCQ3A2p1
1732 SCASE = 'Q3 ; SUBCASE 1'
1733 !C
1734 ELSE ! *** NO CHLORIDE AND NITRATE
1735 IF (RH.LT.DRMG3) THEN
1736 SCASE = 'Q3 ; SUBCASE 2'
1737 CALL CALCQ1A2p1 ! SOLID
1738 SCASE = 'Q3 ; SUBCASE 2'
1739 ELSE
1740 SCASE = 'Q3 ; SUBCASE 3' ! MDRH (NH4)2SO4, NA2SO4
1741 CALL CALCMDRP2p1 (RH, DRMG3, DRNH42S4, CALCQ1A2p1, CALCQ42p1)
1742 SCASE = 'Q3 ; SUBCASE 3'
1743 ENDIF
1744 ENDIF
1745 !C
1746 RETURN
1747 !C
1748 !C *** END OF SUBROUTINE CALCQ3 ******************************************
1749 !C
1750 END
1754 !C=======================================================================
1755 !C
1756 !C *** ISORROPIA CODE
1757 !C *** SUBROUTINE CALCQ3A
1758 !C *** CASE Q3 ; SUBCASE A
1759 !C
1760 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
1761 !C 1. SULFATE POOR (SULRAT > 2.0); SODIUM POOR (SODRAT < 2.0)
1762 !C 2. LIQUID AND SOLID PHASES ARE POSSIBLE
1763 !C
1764 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
1765 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
1766 !C *** WRITTEN BY ATHANASIOS NENES
1767 !C
1768 !C=======================================================================
1769 !C
1770 SUBROUTINE CALCQ3A2p1
1771 INCLUDE 'module_isrpia_inc.F'
1772 !C
1773 LOGICAL PSCONV1, PSCONV6
1774 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ
1775 !C
1776 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
1777 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
1778 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
1779 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
1780 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
1781 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
1782 !C
1783 !C *** SETUP PARAMETERS ************************************************
1784 !C
1785 FRST =.TRUE.
1786 CALAIN =.TRUE.
1787 CALAOU =.TRUE.
1788 !C
1789 PSCONV1 =.TRUE.
1790 PSCONV6 =.TRUE.
1791 !C
1792 PSI1O =-GREAT
1793 PSI6O =-GREAT
1794 !C
1795 ROOT1 = ZERO
1796 ROOT3 = ZERO
1797 !C
1798 !C *** CALCULATE INITIAL SOLUTION ***************************************
1799 !C
1800 CALL CALCQ1A2p1
1801 !C
1802 CHI1 = CNA2SO4 ! SALTS
1803 CHI4 = CNH4CL
1804 CHI6 = CNH42S4
1805 !C
1806 PSI1 = CNA2SO4 ! AMOUNT DISSOLVED
1807 PSI4 = CNH4CL
1808 PSI5 = CNH4NO3
1809 PSI6 = CNH42S4
1810 !C
1811 CALL CALCMR2p1 ! WATER
1812 !C
1813 NAI = WAER(1) ! LIQUID CONCENTRATIONS
1814 SO4I = WAER(2)
1815 NH4I = WAER(3)
1816 NO3I = WAER(4)
1817 CLI = WAER(5)
1818 HSO4I = ZERO
1819 NH3AQ = ZERO
1820 NO3AQ = ZERO
1821 CLAQ = ZERO
1822 !C
1823 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
1824 !C
1825 DO 10 I=1,NSWEEP
1826 A5 = XK5 *(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
1827 A7 = XK7 *(WATER/GAMA(4))**3. ! (NH4)2SO4 <==> NH4+
1828 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
1829 !C
1830 !C SODIUM SULFATE
1831 !C
1832 IF (NAI*NAI*SO4I .GT. A5) THEN
1833 BB =-(WAER(2) + WAER(1) - ROOT1)
1834 CC = WAER(1)*(WAER(2) - ROOT1) + 0.25*WAER(1)*WAER(1)
1835 DD =-0.25*(WAER(1)*WAER(1)*(WAER(2) - ROOT1) - A5)
1836 CALL POLY32p1(BB, CC, DD, ROOT3, ISLV)
1837 IF (ISLV.NE.0) ROOT3 = TINY
1838 ROOT3 = MIN (ROOT3, WAER(1)/2.0, WAER(2) - ROOT1, CHI1)
1839 ROOT3 = MAX (ROOT3, ZERO)
1840 PSI1 = CHI1-ROOT3
1841 ENDIF
1842 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
1843 PSI1O = PSI1
1844 !C
1845 !C AMMONIUM SULFATE
1846 !C
1847 IF (NH4I*NH4I*SO4I .GT. A7) THEN
1848 BB =-(WAER(2)+WAER(3)-ROOT3)
1849 CC = WAER(3)*(WAER(2)-ROOT3+0.5D0*WAER(3))
1850 DD =-((WAER(2)-ROOT3)*WAER(3)**2.D0 + A7)/4.D0
1851 CALL POLY32p1(BB, CC, DD, ROOT1, ISLV)
1852 IF (ISLV.NE.0) ROOT1 = TINY
1853 ROOT1 = MIN(ROOT1, WAER(3), WAER(2)-ROOT3, CHI6)
1854 ROOT1 = MAX(ROOT1, ZERO)
1855 PSI6 = CHI6-ROOT1
1856 ENDIF
1857 PSCONV6 = ABS(PSI6-PSI6O) .LE. EPS*PSI6O
1858 PSI6O = PSI6
1859 !C
1860 !C ION CONCENTRATIONS
1861 !C
1862 NAI = WAER(1) - 2.D0*ROOT3
1863 SO4I= WAER(2) - ROOT1 - ROOT3
1864 NH4I= WAER(3) - 2.D0*ROOT1
1865 NO3I= WAER(4)
1866 CLI = WAER(5)
1867 !C
1868 !C SOLUTION ACIDIC OR BASIC?
1869 !C
1870 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
1871 IF (GG.GT.TINY) THEN ! H+ in excess
1872 BB =-GG
1873 CC =-AKW
1874 DD = BB*BB - 4.D0*CC
1875 HI = 0.5D0*(-BB + SQRT(DD))
1876 OHI= AKW/HI
1877 ELSE ! OH- in excess
1878 BB = GG
1879 CC =-AKW
1880 DD = BB*BB - 4.D0*CC
1881 OHI= 0.5D0*(-BB + SQRT(DD))
1882 HI = AKW/OHI
1883 ENDIF
1884 !C
1885 !C UNDISSOCIATED SPECIES EQUILIBRIA
1886 !C
1887 IF (HI.LT.OHI) THEN
1888 CALL CALCAMAQ22p1 (-GG, NH4I, OHI, NH3AQ)
1889 HI = AKW/OHI
1890 HSO4I = ZERO
1891 ELSE
1892 GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
1893 GGCL = MAX(GG-GGNO3, ZERO)
1894 IF (GGCL .GT.TINY) CALL CALCCLAQ22p1 (GGCL, CLI, HI, CLAQ) ! HCl
1895 IF (GGNO3.GT.TINY) THEN
1896 IF (GGCL.LE.TINY) HI = ZERO
1897 CALL CALCNIAQ22p1 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
1898 ENDIF
1899 !C
1900 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
1901 !C
1902 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
1903 SO4I = SO4I - DEL
1904 HI = HI - DEL
1905 HSO4I = DEL
1906 OHI = AKW/HI
1907 ENDIF
1908 !C
1909 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
1910 !C
1911 MOLAL(1) = HI
1912 MOLAL(2) = NAI
1913 MOLAL(3) = NH4I
1914 MOLAL(4) = CLI
1915 MOLAL(5) = SO4I
1916 MOLAL(6) = HSO4I
1917 MOLAL(7) = NO3I
1918 !C
1919 !C *** CALCULATE WATER **************************************************
1920 !C
1921 CALL CALCMR2p1
1922 !C
1923 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
1924 !C
1925 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
1926 CALL CALCACT2p1
1927 ELSE
1928 IF (PSCONV1 .AND. PSCONV6) GOTO 20
1929 ENDIF
1930 10 CONTINUE
1931 !ccc CALL PUSHERR (0002, 'CALCQ3A') ! WARNING ERROR: NO CONVERGENCE
1932 !C
1933 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
1934 !C
1935 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
1936 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
1937 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
1938 !C
1939 GNH3 = NH4I/HI/A2
1940 GHNO3 = HI*NO3I/A3
1941 GHCL = HI*CLI /A4
1942 !C
1943 GASAQ(1)= NH3AQ
1944 GASAQ(2)= CLAQ
1945 GASAQ(3)= NO3AQ
1946 !C
1947 CNH42S4 = CHI6 - PSI6
1948 CNH4NO3 = ZERO
1949 CNH4CL = ZERO
1950 CNACL = ZERO
1951 CNANO3 = ZERO
1952 CNA2SO4 = CHI1 - PSI1
1953 !C
1954 RETURN
1955 !C
1956 !C *** END OF SUBROUTINE CALCQ3A *****************************************
1957 !C
1958 END
1959 !C=======================================================================
1960 !C
1961 !C *** ISORROPIA CODE
1962 !C *** SUBROUTINE CALCQ2
1963 !C *** CASE Q2
1964 !C
1965 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
1966 !C 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
1967 !C 2. SOLID & LIQUID AEROSOL POSSIBLE
1968 !C 3. SOLIDS POSSIBLE : NH4CL, NA2SO4, NANO3, NACL
1969 !C
1970 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
1971 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
1972 !C *** WRITTEN BY ATHANASIOS NENES
1973 !C
1974 !C=======================================================================
1975 !C
1976 SUBROUTINE CALCQ22p1
1977 INCLUDE 'module_isrpia_inc.F'
1978 LOGICAL EXNO, EXCL
1979 EXTERNAL CALCQ1A2p1, CALCQ3A2p1, CALCQ42p1
1980 !C
1981 !C *** REGIME DEPENDS ON AMBIENT RELATIVE HUMIDITY & POSSIBLE SPECIES ***
1982 !C
1983 EXNO = WAER(4).GT.TINY
1984 EXCL = WAER(5).GT.TINY
1985 !C
1986 IF (EXNO) THEN ! *** NITRATE EXISTS
1987 SCASE = 'Q2 ; SUBCASE 1'
1988 CALL CALCQ2A2p1
1989 SCASE = 'Q2 ; SUBCASE 1'
1990 !C
1991 ELSEIF (.NOT.EXNO .AND. EXCL) THEN ! *** ONLY CHLORIDE EXISTS
1992 IF (RH.LT.DRMG2) THEN
1993 SCASE = 'Q2 ; SUBCASE 2'
1994 CALL CALCQ1A2p1 ! SOLID
1995 SCASE = 'Q2 ; SUBCASE 2'
1996 ELSE
1997 SCASE = 'Q2 ; SUBCASE 3' ! MDRH (NH4)2SO4, NA2SO4, NH4CL
1998 CALL CALCMDRP2p1 (RH, DRMG2, DRNH4CL, CALCQ1A2p1, CALCQ3A2p1)
1999 SCASE = 'Q2 ; SUBCASE 3'
2000 ENDIF
2001 !C
2002 ELSE ! *** NO CHLORIDE AND NITRATE
2003 IF (RH.LT.DRMG3) THEN
2004 SCASE = 'Q2 ; SUBCASE 2'
2005 CALL CALCQ1A2p1 ! SOLID
2006 SCASE = 'Q2 ; SUBCASE 2'
2007 ELSE
2008 SCASE = 'Q2 ; SUBCASE 4' ! MDRH (NH4)2SO4, NA2SO4
2009 CALL CALCMDRP2p1 (RH, DRMG3, DRNH42S4, CALCQ1A2p1, CALCQ42p1)
2010 SCASE = 'Q2 ; SUBCASE 4'
2011 ENDIF
2012 ENDIF
2013 !C
2014 RETURN
2015 !C
2016 !C *** END OF SUBROUTINE CALCQ2 ******************************************
2017 !C
2018 END
2021 !C=======================================================================
2022 !C
2023 !C *** ISORROPIA CODE
2024 !C *** SUBROUTINE CALCQ2A
2025 !C *** CASE Q2 ; SUBCASE A
2026 !C
2027 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
2028 !C 1. SULFATE POOR (SULRAT > 2.0); SODIUM POOR (SODRAT < 2.0)
2029 !C 2. LIQUID AND SOLID PHASES ARE POSSIBLE
2030 !C
2031 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
2032 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
2033 !C *** WRITTEN BY ATHANASIOS NENES
2034 !C
2035 !C=======================================================================
2036 !C
2037 SUBROUTINE CALCQ2A2p1
2038 INCLUDE 'module_isrpia_inc.F'
2039 !C
2040 LOGICAL PSCONV1, PSCONV4, PSCONV6
2041 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ
2042 !C
2043 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
2044 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
2045 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
2046 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
2047 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
2048 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
2049 !C
2050 !C *** SETUP PARAMETERS ************************************************
2051 !C
2052 FRST =.TRUE.
2053 CALAIN =.TRUE.
2054 CALAOU =.TRUE.
2055 !C
2056 PSCONV1 =.TRUE.
2057 PSCONV4 =.TRUE.
2058 PSCONV6 =.TRUE.
2059 !C
2060 PSI1O =-GREAT
2061 PSI4O =-GREAT
2062 PSI6O =-GREAT
2063 !C
2064 ROOT1 = ZERO
2065 ROOT2 = ZERO
2066 ROOT3 = ZERO
2067 !C
2068 !C *** CALCULATE INITIAL SOLUTION ***************************************
2069 !C
2070 CALL CALCQ1A2p1
2071 !C
2072 CHI1 = CNA2SO4 ! SALTS
2073 CHI4 = CNH4CL
2074 CHI6 = CNH42S4
2075 !C
2076 PSI1 = CNA2SO4 ! AMOUNT DISSOLVED
2077 PSI4 = CNH4CL
2078 PSI5 = CNH4NO3
2079 PSI6 = CNH42S4
2080 !C
2081 CALL CALCMR2p1 ! WATER
2082 !C
2083 NAI = WAER(1) ! LIQUID CONCENTRATIONS
2084 SO4I = WAER(2)
2085 NH4I = WAER(3)
2086 NO3I = WAER(4)
2087 CLI = WAER(5)
2088 HSO4I = ZERO
2089 NH3AQ = ZERO
2090 NO3AQ = ZERO
2091 CLAQ = ZERO
2092 !C
2093 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
2094 !C
2095 DO 10 I=1,NSWEEP
2096 A5 = XK5 *(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
2097 A14 = XK14*(WATER/GAMA(6))**2. ! NH4Cl <==> NH4+
2098 A7 = XK7 *(WATER/GAMA(4))**3. ! (NH4)2SO4 <==> Na+
2099 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
2100 !C
2101 !C AMMONIUM CHLORIDE
2102 !C
2103 IF (NH4I*CLI .GT. A14) THEN
2104 BB =-(WAER(3) + WAER(5) - 2.D0*ROOT1)
2105 CC = WAER(5)*(WAER(3) - 2.D0*ROOT1) - A14
2106 DD = BB*BB - 4.D0*CC
2107 IF (DD.LT.ZERO) THEN
2108 ROOT2 = ZERO
2109 ELSE
2110 DD = SQRT(DD)
2111 ROOT2A= 0.5D0*(-BB+DD)
2112 ROOT2B= 0.5D0*(-BB-DD)
2113 IF (ZERO.LE.ROOT2A) THEN
2114 ROOT2 = ROOT2A
2115 ELSE
2116 ROOT2 = ROOT2B
2117 ENDIF
2118 ROOT2 = MIN(ROOT2, WAER(5), WAER(3) - 2.D0*ROOT1, CHI4)
2119 ROOT2 = MAX(ROOT2, ZERO)
2120 PSI4 = CHI4 - ROOT2
2121 ENDIF
2122 ENDIF
2123 PSCONV4 = ABS(PSI4-PSI4O) .LE. EPS*PSI4O
2124 PSI4O = PSI4
2125 !C
2126 !C SODIUM SULFATE
2127 !C
2128 IF (NAI*NAI*SO4I .GT. A5) THEN
2129 BB =-(WAER(2) + WAER(1) - ROOT1)
2130 CC = WAER(1)*(WAER(2) - ROOT1) + 0.25*WAER(1)*WAER(1)
2131 DD =-0.25*(WAER(1)*WAER(1)*(WAER(2) - ROOT1) - A5)
2132 CALL POLY32p1(BB, CC, DD, ROOT3, ISLV)
2133 IF (ISLV.NE.0) ROOT3 = TINY
2134 ROOT3 = MIN (ROOT3, WAER(1)/2.0, WAER(2) - ROOT1, CHI1)
2135 ROOT3 = MAX (ROOT3, ZERO)
2136 PSI1 = CHI1-ROOT3
2137 ENDIF
2138 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
2139 PSI1O = PSI1
2140 !C
2141 !C AMMONIUM SULFATE
2142 !C
2143 IF (NH4I*NH4I*SO4I .GT. A7) THEN
2144 BB =-(WAER(2)+WAER(3)-ROOT2-ROOT3)
2145 CC = (WAER(3)-ROOT2)*(WAER(2)-ROOT3+0.5D0*(WAER(3)-ROOT2))
2146 DD =-((WAER(2)-ROOT3)*(WAER(3)-ROOT2)**2.D0 + A7)/4.D0
2147 CALL POLY32p1(BB, CC, DD, ROOT1, ISLV)
2148 IF (ISLV.NE.0) ROOT1 = TINY
2149 ROOT1 = MIN(ROOT1, WAER(3)-ROOT2, WAER(2)-ROOT3, CHI6)
2150 ROOT1 = MAX(ROOT1, ZERO)
2151 PSI6 = CHI6-ROOT1
2152 ENDIF
2153 PSCONV6 = ABS(PSI6-PSI6O) .LE. EPS*PSI6O
2154 PSI6O = PSI6
2155 !C
2156 !C ION CONCENTRATIONS
2157 !C
2158 NAI = WAER(1) - 2.D0*ROOT3
2159 SO4I= WAER(2) - ROOT1 - ROOT3
2160 NH4I= WAER(3) - ROOT2 - 2.D0*ROOT1
2161 NO3I= WAER(4)
2162 CLI = WAER(5) - ROOT2
2163 !C
2164 !C SOLUTION ACIDIC OR BASIC?
2165 !C
2166 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
2167 IF (GG.GT.TINY) THEN ! H+ in excess
2168 BB =-GG
2169 CC =-AKW
2170 DD = BB*BB - 4.D0*CC
2171 HI = 0.5D0*(-BB + SQRT(DD))
2172 OHI= AKW/HI
2173 ELSE ! OH- in excess
2174 BB = GG
2175 CC =-AKW
2176 DD = BB*BB - 4.D0*CC
2177 OHI= 0.5D0*(-BB + SQRT(DD))
2178 HI = AKW/OHI
2179 ENDIF
2180 !C
2181 !C UNDISSOCIATED SPECIES EQUILIBRIA
2182 !C
2183 IF (HI.LT.OHI) THEN
2184 CALL CALCAMAQ22p1 (-GG, NH4I, OHI, NH3AQ)
2185 HI = AKW/OHI
2186 HSO4I = ZERO
2187 ELSE
2188 GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
2189 GGCL = MAX(GG-GGNO3, ZERO)
2190 IF (GGCL .GT.TINY) CALL CALCCLAQ22p1 (GGCL, CLI, HI, CLAQ) ! HCl
2191 IF (GGNO3.GT.TINY) THEN
2192 IF (GGCL.LE.TINY) HI = ZERO
2193 CALL CALCNIAQ22p1 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
2194 ENDIF
2195 !C
2196 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
2197 !C
2198 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
2199 SO4I = SO4I - DEL
2200 HI = HI - DEL
2201 HSO4I = DEL
2202 OHI = AKW/HI
2203 ENDIF
2204 !C
2205 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
2206 !C
2207 MOLAL(1) = HI
2208 MOLAL(2) = NAI
2209 MOLAL(3) = NH4I
2210 MOLAL(4) = CLI
2211 MOLAL(5) = SO4I
2212 MOLAL(6) = HSO4I
2213 MOLAL(7) = NO3I
2214 !C
2215 !C *** CALCULATE WATER **************************************************
2216 !C
2217 CALL CALCMR2p1
2218 !C
2219 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
2220 !C
2221 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
2222 CALL CALCACT2p1
2223 ELSE
2224 IF (PSCONV1 .AND. PSCONV4 .AND. PSCONV6) GOTO 20
2225 ENDIF
2226 10 CONTINUE
2227 !ccc CALL PUSHERR (0002, 'CALCQ2A') ! WARNING ERROR: NO CONVERGENCE
2228 !C
2229 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
2230 !C
2231 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
2232 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
2233 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
2234 !C
2235 GNH3 = NH4I/HI/A2
2236 GHNO3 = HI*NO3I/A3
2237 GHCL = HI*CLI /A4
2238 !C
2239 GASAQ(1)= NH3AQ
2240 GASAQ(2)= CLAQ
2241 GASAQ(3)= NO3AQ
2242 !C
2243 CNH42S4 = CHI6 - PSI6
2244 CNH4NO3 = ZERO
2245 CNH4CL = CHI4 - PSI4
2246 CNACL = ZERO
2247 CNANO3 = ZERO
2248 CNA2SO4 = CHI1 - PSI1
2249 !C
2250 RETURN
2251 !C
2252 !C *** END OF SUBROUTINE CALCQ2A *****************************************
2253 !C
2254 END
2255 !C=======================================================================
2256 !C
2257 !C *** ISORROPIA CODE
2258 !C *** SUBROUTINE CALCQ1
2259 !C *** CASE Q1
2260 !C
2261 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
2262 !C 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
2263 !C 2. SOLID AEROSOL ONLY
2264 !C 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, (NH4)2SO4, NA2SO4
2265 !C
2266 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
2267 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
2268 !C *** WRITTEN BY ATHANASIOS NENES
2269 !C
2270 !C=======================================================================
2271 !C
2272 SUBROUTINE CALCQ12p1
2273 INCLUDE 'module_isrpia_inc.F'
2274 LOGICAL EXNO, EXCL
2275 EXTERNAL CALCQ1A2p1, CALCQ2A2p1, CALCQ3A2p1, CALCQ42p1
2276 !C
2277 !C *** REGIME DEPENDS ON AMBIENT RELATIVE HUMIDITY & POSSIBLE SPECIES ***
2278 !C
2279 EXNO = WAER(4).GT.TINY
2280 EXCL = WAER(5).GT.TINY
2281 !C
2282 IF (EXNO .AND. EXCL) THEN ! *** NITRATE & CHLORIDE EXIST
2283 IF (RH.LT.DRMG1) THEN
2284 SCASE = 'Q1 ; SUBCASE 1'
2285 CALL CALCQ1A2p1 ! SOLID
2286 SCASE = 'Q1 ; SUBCASE 1'
2287 ELSE
2288 SCASE = 'Q1 ; SUBCASE 2' ! MDRH (NH4)2SO4, NA2SO4, NH4CL, NH4NO3
2289 CALL CALCMDRP2p1 (RH, DRMG1, DRNH4NO3, CALCQ1A2p1, CALCQ2A2p1)
2290 SCASE = 'Q1 ; SUBCASE 2'
2291 ENDIF
2292 !C
2293 ELSE IF (EXNO .AND. .NOT.EXCL) THEN ! *** ONLY NITRATE EXISTS
2294 IF (RH.LT.DRMQ1) THEN
2295 SCASE = 'Q1 ; SUBCASE 1'
2296 CALL CALCQ1A2p1 ! SOLID
2297 SCASE = 'Q1 ; SUBCASE 1'
2298 ELSE
2299 SCASE = 'Q1 ; SUBCASE 3' ! MDRH (NH4)2SO4, NA2SO4, NH4NO3
2300 CALL CALCMDRP2p1 (RH, DRMQ1, DRNH4NO3, CALCQ1A2p1, CALCQ2A2p1)
2301 SCASE = 'Q1 ; SUBCASE 3'
2302 ENDIF
2303 !C
2304 ELSE IF (.NOT.EXNO .AND. EXCL) THEN ! *** ONLY CHLORIDE EXISTS
2305 IF (RH.LT.DRMG2) THEN
2306 SCASE = 'Q1 ; SUBCASE 1'
2307 CALL CALCQ1A2p1 ! SOLID
2308 SCASE = 'Q1 ; SUBCASE 1'
2309 ELSE
2310 SCASE = 'Q1 ; SUBCASE 4' ! MDRH (NH4)2SO4, NA2SO4, NH4CL
2311 CALL CALCMDRP2p1 (RH, DRMG2, DRNH4CL, CALCQ1A2p1, CALCQ3A2p1)
2312 SCASE = 'Q1 ; SUBCASE 4'
2313 ENDIF
2314 !C
2315 ELSE ! *** NO CHLORIDE AND NITRATE
2316 IF (RH.LT.DRMG3) THEN
2317 SCASE = 'Q1 ; SUBCASE 1'
2318 CALL CALCQ1A2p1 ! SOLID
2319 SCASE = 'Q1 ; SUBCASE 1'
2320 ELSE
2321 SCASE = 'Q1 ; SUBCASE 5' ! MDRH (NH4)2SO4, NA2SO4
2322 CALL CALCMDRP2p1 (RH, DRMG3, DRNH42S4, CALCQ1A2p1, CALCQ42p1)
2323 SCASE = 'Q1 ; SUBCASE 5'
2324 ENDIF
2325 ENDIF
2326 !C
2327 RETURN
2328 !C
2329 !C *** END OF SUBROUTINE CALCQ1 ******************************************
2330 !C
2331 END
2334 !C=======================================================================
2335 !C
2336 !C *** ISORROPIA CODE
2337 !C *** SUBROUTINE CALCQ1A
2338 !C *** CASE Q1 ; SUBCASE 1
2339 !C
2340 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
2341 !C 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM POOR (SODRAT < 2.0)
2342 !C 2. SOLID AEROSOL ONLY
2343 !C 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, (NH4)2SO4, NA2SO4
2344 !C
2345 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
2346 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
2347 !C *** WRITTEN BY ATHANASIOS NENES
2348 !C
2349 !C=======================================================================
2350 !C
2351 SUBROUTINE CALCQ1A2p1
2352 INCLUDE 'module_isrpia_inc.F'
2353 !C
2354 !C *** CALCULATE SOLIDS **************************************************
2355 !C
2356 CNA2SO4 = 0.5d0*WAER(1)
2357 FRSO4 = MAX (WAER(2)-CNA2SO4, ZERO)
2358 !C
2359 CNH42S4 = MAX (MIN(FRSO4,0.5d0*WAER(3)), TINY)
2360 FRNH3 = MAX (WAER(3)-2.D0*CNH42S4, ZERO)
2361 !C
2362 CNH4NO3 = MIN (FRNH3, WAER(4))
2363 !CCC FRNO3 = MAX (WAER(4)-CNH4NO3, ZERO)
2364 FRNH3 = MAX (FRNH3-CNH4NO3, ZERO)
2365 !C
2366 CNH4CL = MIN (FRNH3, WAER(5))
2367 !CCC FRCL = MAX (WAER(5)-CNH4CL, ZERO)
2368 FRNH3 = MAX (FRNH3-CNH4CL, ZERO)
2369 !C
2370 !C *** OTHER PHASES ******************************************************
2371 !C
2372 WATER = ZERO
2373 !C
2374 GNH3 = ZERO
2375 GHNO3 = ZERO
2376 GHCL = ZERO
2377 !C
2378 RETURN
2379 !C
2380 !C *** END OF SUBROUTINE CALCQ1A *****************************************
2381 !C
2382 END
2383 !C=======================================================================
2384 !C
2385 !C *** ISORROPIA CODE
2386 !C *** SUBROUTINE CALCR6
2387 !C *** CASE R6
2388 !C
2389 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
2390 !C 1. SULFATE POOR (SULRAT > 2.0); SODIUM RICH (SODRAT >= 2.0)
2391 !C 2. THERE IS ONLY A LIQUID PHASE
2392 !C
2393 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
2394 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
2395 !C *** WRITTEN BY ATHANASIOS NENES
2396 !C
2397 !C=======================================================================
2398 !C
2399 SUBROUTINE CALCR62p1
2400 INCLUDE 'module_isrpia_inc.F'
2401 !C
2402 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ
2403 !C
2404 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
2405 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
2406 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
2407 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
2408 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
2409 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
2410 !C
2411 !C *** SETUP PARAMETERS ************************************************
2412 !C
2413 CALL CALCR1A2p1
2414 !C
2415 PSI1 = CNA2SO4
2416 PSI2 = CNANO3
2417 PSI3 = CNACL
2418 PSI4 = CNH4CL
2419 PSI5 = CNH4NO3
2420 !C
2421 FRST = .TRUE.
2422 CALAIN = .TRUE.
2423 CALAOU = .TRUE.
2424 !C
2425 !C *** CALCULATE WATER **************************************************
2426 !C
2427 CALL CALCMR2p1
2428 !C
2429 !C *** SETUP LIQUID CONCENTRATIONS **************************************
2430 !C
2431 HSO4I = ZERO
2432 NH3AQ = ZERO
2433 NO3AQ = ZERO
2434 CLAQ = ZERO
2435 !C
2436 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
2437 !C
2438 DO 10 I=1,NSWEEP
2439 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
2440 !C
2441 NAI = WAER(1)
2442 SO4I = WAER(2)
2443 NH4I = WAER(3)
2444 NO3I = WAER(4)
2445 CLI = WAER(5)
2446 !C
2447 !C SOLUTION ACIDIC OR BASIC?
2448 !C
2449 GG = 2.D0*WAER(2) + NO3I + CLI - NAI - NH4I
2450 IF (GG.GT.TINY) THEN ! H+ in excess
2451 BB =-GG
2452 CC =-AKW
2453 DD = BB*BB - 4.D0*CC
2454 HI = 0.5D0*(-BB + SQRT(DD))
2455 OHI= AKW/HI
2456 ELSE ! OH- in excess
2457 BB = GG
2458 CC =-AKW
2459 DD = BB*BB - 4.D0*CC
2460 OHI= 0.5D0*(-BB + SQRT(DD))
2461 HI = AKW/OHI
2462 ENDIF
2463 !C
2464 !C UNDISSOCIATED SPECIES EQUILIBRIA
2465 !C
2466 IF (HI.LT.OHI) THEN
2467 CALL CALCAMAQ22p1 (-GG, NH4I, OHI, NH3AQ)
2468 HI = AKW/OHI
2469 ELSE
2470 GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
2471 GGCL = MAX(GG-GGNO3, ZERO)
2472 IF (GGCL .GT.TINY) CALL CALCCLAQ22p1 (GGCL, CLI, HI, CLAQ) ! HCl
2473 IF (GGNO3.GT.TINY) THEN
2474 IF (GGCL.LE.TINY) HI = ZERO
2475 CALL CALCNIAQ22p1 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
2476 ENDIF
2477 !C
2478 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
2479 !C
2480 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
2481 SO4I = SO4I - DEL
2482 HI = HI - DEL
2483 HSO4I = DEL
2484 OHI = AKW/HI
2485 ENDIF
2486 !C
2487 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
2488 !C
2489 MOLAL(1) = HI
2490 MOLAL(2) = NAI
2491 MOLAL(3) = NH4I
2492 MOLAL(4) = CLI
2493 MOLAL(5) = SO4I
2494 MOLAL(6) = HSO4I
2495 MOLAL(7) = NO3I
2496 !C
2497 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
2498 !C
2499 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
2500 CALL CALCACT2p1
2501 ELSE
2502 GOTO 20
2503 ENDIF
2504 10 CONTINUE
2505 !ccc CALL PUSHERR (0002, 'CALCR6') ! WARNING ERROR: NO CONVERGENCE
2506 !C
2507 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
2508 !C
2509 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
2510 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
2511 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
2512 !C
2513 GNH3 = NH4I/HI/A2
2514 GHNO3 = HI*NO3I/A3
2515 GHCL = HI*CLI /A4
2516 !C
2517 GASAQ(1) = NH3AQ
2518 GASAQ(2) = CLAQ
2519 GASAQ(3) = NO3AQ
2520 !C
2521 CNH42S4 = ZERO
2522 CNH4NO3 = ZERO
2523 CNH4CL = ZERO
2524 CNACL = ZERO
2525 CNANO3 = ZERO
2526 CNA2SO4 = ZERO
2527 !C
2528 RETURN
2529 !C
2530 !C *** END OF SUBROUTINE CALCR6 ******************************************
2531 !C
2532 END
2533 !C=======================================================================
2534 !C
2535 !C *** ISORROPIA CODE
2536 !C *** SUBROUTINE CALCR5
2537 !C *** CASE R5
2538 !C
2539 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
2540 !C 1. SULFATE POOR (SULRAT > 2.0); SODIUM RICH (SODRAT >= 2.0)
2541 !C 2. LIQUID AND SOLID PHASES ARE POSSIBLE
2542 !C
2543 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
2544 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
2545 !C *** WRITTEN BY ATHANASIOS NENES
2546 !C
2547 !C=======================================================================
2548 !C
2549 SUBROUTINE CALCR52p1
2550 INCLUDE 'module_isrpia_inc.F'
2551 !C
2552 LOGICAL PSCONV
2553 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ
2554 !C
2555 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
2556 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
2557 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
2558 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
2559 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
2560 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
2561 !C
2562 LOGICAL NEAN, NEAC, NESN, NESC
2563 !C
2564 !C *** SETUP PARAMETERS ************************************************
2565 !C
2566 CALL CALCR1A2p1 ! DRY SOLUTION
2567 !C
2568 NEAN = CNH4NO3.LE.TINY ! NH4NO3 ! Water exists?
2569 NEAC = CNH4CL .LE.TINY ! NH4CL
2570 NESN = CNANO3 .LE.TINY ! NANO3
2571 NESC = CNACL .LE.TINY ! NACL
2572 IF (NEAN .AND. NEAC .AND. NESN .AND. NESC) RETURN
2573 !C
2574 CHI1 = CNA2SO4
2575 !C
2576 PSI1 = CNA2SO4
2577 PSI2 = CNANO3
2578 PSI3 = CNACL
2579 PSI4 = CNH4CL
2580 PSI5 = CNH4NO3
2581 !C
2582 PSIO =-GREAT
2583 !C
2584 !C *** CALCULATE WATER **************************************************
2585 !C
2586 CALL CALCMR2p1
2587 !C
2588 FRST = .TRUE.
2589 CALAIN = .TRUE.
2590 CALAOU = .TRUE.
2591 PSCONV = .FALSE.
2592 !C
2593 !C *** SETUP LIQUID CONCENTRATIONS **************************************
2594 !C
2595 NAI = WAER(1)
2596 SO4I = WAER(2)
2597 NH4I = WAER(3)
2598 NO3I = WAER(4)
2599 CLI = WAER(5)
2600 HSO4I = ZERO
2601 NH3AQ = ZERO
2602 NO3AQ = ZERO
2603 CLAQ = ZERO
2604 !C
2605 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
2606 !C
2607 DO 10 I=1,NSWEEP
2608 A5 = XK5*(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
2609 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
2610 !C
2611 !C SODIUM SULFATE
2612 !C
2613 ROOT = ZERO
2614 IF (NAI*NAI*SO4I .GT. A5) THEN
2615 BB =-3.D0*CHI1
2616 CC = 3.D0*CHI1**2.0
2617 DD =-CHI1**3.0 + 0.25D0*A5
2618 CALL POLY32p1(BB, CC, DD, ROOT, ISLV)
2619 IF (ISLV.NE.0) ROOT = TINY
2620 ROOT = MIN (MAX(ROOT,ZERO), CHI1)
2621 PSI1 = CHI1-ROOT
2622 ENDIF
2623 PSCONV = ABS(PSI1-PSIO) .LE. EPS*PSIO
2624 PSIO = PSI1
2625 !C
2626 !C ION CONCENTRATIONS
2627 !C
2628 NAI = WAER(1) - 2.D0*ROOT
2629 SO4I = WAER(2) - ROOT
2630 NH4I = WAER(3)
2631 NO3I = WAER(4)
2632 CLI = WAER(5)
2633 !C
2634 !C SOLUTION ACIDIC OR BASIC?
2635 !C
2636 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
2637 IF (GG.GT.TINY) THEN ! H+ in excess
2638 BB =-GG
2639 CC =-AKW
2640 DD = BB*BB - 4.D0*CC
2641 HI = 0.5D0*(-BB + SQRT(DD))
2642 OHI= AKW/HI
2643 ELSE ! OH- in excess
2644 BB = GG
2645 CC =-AKW
2646 DD = BB*BB - 4.D0*CC
2647 OHI= 0.5D0*(-BB + SQRT(DD))
2648 HI = AKW/OHI
2649 ENDIF
2650 !C
2651 !C UNDISSOCIATED SPECIES EQUILIBRIA
2652 !C
2653 IF (HI.LT.OHI) THEN
2654 CALL CALCAMAQ22p1 (-GG, NH4I, OHI, NH3AQ)
2655 HI = AKW/OHI
2656 ELSE
2657 GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
2658 GGCL = MAX(GG-GGNO3, ZERO)
2659 IF (GGCL .GT.TINY) CALL CALCCLAQ22p1 (GGCL, CLI, HI, CLAQ) ! HCl
2660 IF (GGNO3.GT.TINY) THEN
2661 IF (GGCL.LE.TINY) HI = ZERO
2662 CALL CALCNIAQ22p1 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
2663 ENDIF
2664 !C
2665 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
2666 !C
2667 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
2668 SO4I = SO4I - DEL
2669 HI = HI - DEL
2670 HSO4I = DEL
2671 OHI = AKW/HI
2672 ENDIF
2673 !C
2674 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
2675 !C
2676 MOLAL(1) = HI
2677 MOLAL(2) = NAI
2678 MOLAL(3) = NH4I
2679 MOLAL(4) = CLI
2680 MOLAL(5) = SO4I
2681 MOLAL(6) = HSO4I
2682 MOLAL(7) = NO3I
2683 !C
2684 !C *** CALCULATE WATER **************************************************
2685 !C
2686 CALL CALCMR2p1
2687 !C
2688 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
2689 !C
2690 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
2691 CALL CALCACT2p1
2692 ELSE
2693 IF (PSCONV) GOTO 20
2694 ENDIF
2695 10 CONTINUE
2696 !ccc CALL PUSHERR (0002, 'CALCR5') ! WARNING ERROR: NO CONVERGENCE
2697 !C
2698 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
2699 !C
2700 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
2701 !CC A21 = XK21*WATER*R*TEMP
2702 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
2703 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
2704 !C
2705 GNH3 = NH4I/HI/A2 ! NH4I*OHI/A2/AKW
2706 GHNO3 = HI*NO3I/A3
2707 GHCL = HI*CLI /A4
2708 !C
2709 GASAQ(1) = NH3AQ
2710 GASAQ(2) = CLAQ
2711 GASAQ(3) = NO3AQ
2712 !C
2713 CNH42S4 = ZERO
2714 CNH4NO3 = ZERO
2715 CNH4CL = ZERO
2716 CNACL = ZERO
2717 CNANO3 = ZERO
2718 CNA2SO4 = CHI1 - PSI1
2719 !C
2720 RETURN
2721 !C
2722 !C *** END OF SUBROUTINE CALCR5 ******************************************
2723 !C
2724 END
2725 !C=======================================================================
2726 !C
2727 !C *** ISORROPIA CODE
2728 !C *** SUBROUTINE CALCR4
2729 !C *** CASE R4
2730 !C
2731 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
2732 !C 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
2733 !C 2. SOLID AEROSOL ONLY
2734 !C 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, NA2SO4, NANO3, NACL
2735 !C
2736 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
2737 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
2738 !C *** WRITTEN BY ATHANASIOS NENES
2739 !C
2740 !C=======================================================================
2741 !C
2742 SUBROUTINE CALCR42p1
2743 INCLUDE 'module_isrpia_inc.F'
2744 LOGICAL EXAN, EXAC, EXSN, EXSC
2745 EXTERNAL CALCR1A2p1, CALCR52p1
2746 !C
2747 !C *** SOLVE FOR DRY CASE AND SEE WHICH SOLIDS ARE POSSIBLE **************
2748 !C
2749 SCASE = 'R4 ; SUBCASE 2'
2750 CALL CALCR1A2p1 ! SOLID
2751 SCASE = 'R4 ; SUBCASE 2'
2752 !C
2753 EXAN = CNH4NO3.GT.TINY ! NH4NO3
2754 EXAC = CNH4CL .GT.TINY ! NH4CL
2755 EXSN = CNANO3 .GT.TINY ! NANO3
2756 EXSC = CNACL .GT.TINY ! NACL
2757 !C
2758 !C *** REGIME DEPENDS ON RELATIVE HUMIDITY AND POSSIBLE SPECIES **********
2759 !C
2760 IF (EXAN .OR. EXSN .OR. EXSC) THEN ! *** NH4NO3,NANO3 EXIST
2761 IF (RH.GE.DRMH1) THEN
2762 SCASE = 'R4 ; SUBCASE 1'
2763 CALL CALCR4A2p1
2764 SCASE = 'R4 ; SUBCASE 1'
2765 ENDIF
2766 !C
2767 ELSE IF (EXAC) THEN ! *** NH4CL EXISTS ONLY
2768 IF (RH.GE.DRMR5) THEN
2769 SCASE = 'R4 ; SUBCASE 3'
2770 CALL CALCMDRP2p1 (RH, DRMR5, DRNH4CL, CALCR1A2p1, CALCR52p1)
2771 SCASE = 'R4 ; SUBCASE 3'
2772 ENDIF
2773 ENDIF
2774 !C
2775 RETURN
2776 !C
2777 !C *** END OF SUBROUTINE CALCR4 ******************************************
2778 !C
2779 END
2783 !C=======================================================================
2784 !C
2785 !C *** ISORROPIA CODE
2786 !C *** SUBROUTINE CALCR4A
2787 !C *** CASE R4A
2788 !C
2789 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
2790 !C 1. SULFATE POOR (SULRAT > 2.0); SODIUM RICH (SODRAT >= 2.0)
2791 !C 2. LIQUID AND SOLID PHASES ARE POSSIBLE
2792 !C
2793 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
2794 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
2795 !C *** WRITTEN BY ATHANASIOS NENES
2796 !C
2797 !C=======================================================================
2798 !C
2799 SUBROUTINE CALCR4A2p1
2800 INCLUDE 'module_isrpia_inc.F'
2801 !C
2802 LOGICAL PSCONV1, PSCONV4
2803 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ
2804 !C
2805 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
2806 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
2807 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
2808 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
2809 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
2810 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
2811 !C
2812 !C *** SETUP PARAMETERS ************************************************
2813 !C
2814 FRST = .TRUE.
2815 CALAIN = .TRUE.
2816 CALAOU = .TRUE.
2817 PSCONV1 = .FALSE.
2818 PSCONV4 = .FALSE.
2819 PSIO1 =-GREAT
2820 PSIO4 =-GREAT
2821 !C
2822 !C *** CALCULATE INITIAL SOLUTION ***************************************
2823 !C
2824 CALL CALCR1A2p1
2825 !C
2826 CHI1 = CNA2SO4 ! SALTS
2827 CHI4 = CNH4CL
2828 !C
2829 PSI1 = CNA2SO4
2830 PSI2 = CNANO3
2831 PSI3 = CNACL
2832 PSI4 = CNH4CL
2833 PSI5 = CNH4NO3
2834 !C
2835 CALL CALCMR2p1 ! WATER
2836 !C
2837 NAI = WAER(1) ! LIQUID CONCENTRATIONS
2838 SO4I = WAER(2)
2839 NH4I = WAER(3)
2840 NO3I = WAER(4)
2841 CLI = WAER(5)
2842 HSO4I = ZERO
2843 NH3AQ = ZERO
2844 NO3AQ = ZERO
2845 CLAQ = ZERO
2846 !C
2847 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
2848 !C
2849 DO 10 I=1,NSWEEP
2850 A5 = XK5 *(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
2851 A14 = XK14*(WATER/GAMA(6))**2. ! NH4Cl <==> NH4+
2852 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
2853 !C
2854 !C SODIUM SULFATE
2855 !C
2856 ROOT = ZERO
2857 IF (NAI*NAI*SO4I .GT. A5) THEN
2858 BB =-3.D0*CHI1
2859 CC = 3.D0*CHI1**2.0
2860 DD =-CHI1**3.0 + 0.25D0*A5
2861 CALL POLY32p1(BB, CC, DD, ROOT, ISLV)
2862 IF (ISLV.NE.0) ROOT = TINY
2863 ROOT = MIN (MAX(ROOT,ZERO), CHI1)
2864 PSI1 = CHI1-ROOT
2865 NAI = WAER(1) - 2.D0*ROOT
2866 SO4I = WAER(2) - ROOT
2867 ENDIF
2868 PSCONV1 = ABS(PSI1-PSIO1) .LE. EPS*PSIO1
2869 PSIO1 = PSI1
2870 !C
2871 !C AMMONIUM CHLORIDE
2872 !C
2873 ROOT = ZERO
2874 IF (NH4I*CLI .GT. A14) THEN
2875 BB =-(NH4I + CLI)
2876 CC =-A14 + NH4I*CLI
2877 DD = BB*BB - 4.D0*CC
2878 ROOT = 0.5D0*(-BB-SQRT(DD))
2879 IF (ROOT.GT.TINY) THEN
2880 ROOT = MIN(ROOT, CHI4)
2881 PSI4 = CHI4 - ROOT
2882 NH4I = WAER(3) - ROOT
2883 CLI = WAER(5) - ROOT
2884 ENDIF
2885 ENDIF
2886 PSCONV4 = ABS(PSI4-PSIO4) .LE. EPS*PSIO4
2887 PSIO4 = PSI4
2888 !C
2889 NO3I = WAER(4)
2890 !C
2891 !C SOLUTION ACIDIC OR BASIC?
2892 !C
2893 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
2894 IF (GG.GT.TINY) THEN ! H+ in excess
2895 BB =-GG
2896 CC =-AKW
2897 DD = BB*BB - 4.D0*CC
2898 HI = 0.5D0*(-BB + SQRT(DD))
2899 OHI= AKW/HI
2900 ELSE ! OH- in excess
2901 BB = GG
2902 CC =-AKW
2903 DD = BB*BB - 4.D0*CC
2904 OHI= 0.5D0*(-BB + SQRT(DD))
2905 HI = AKW/OHI
2906 ENDIF
2907 !C
2908 !C UNDISSOCIATED SPECIES EQUILIBRIA
2909 !C
2910 IF (HI.LT.OHI) THEN
2911 CALL CALCAMAQ22p1 (-GG, NH4I, OHI, NH3AQ)
2912 HI = AKW/OHI
2913 ELSE
2914 GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
2915 GGCL = MAX(GG-GGNO3, ZERO)
2916 IF (GGCL .GT.TINY) CALL CALCCLAQ22p1 (GGCL, CLI, HI, CLAQ) ! HCl
2917 IF (GGNO3.GT.TINY) THEN
2918 IF (GGCL.LE.TINY) HI = ZERO
2919 CALL CALCNIAQ22p1 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
2920 ENDIF
2921 !C
2922 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
2923 !C
2924 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
2925 SO4I = SO4I - DEL
2926 HI = HI - DEL
2927 HSO4I = DEL
2928 OHI = AKW/HI
2929 ENDIF
2930 !C
2931 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
2932 !C
2933 MOLAL(1) = HI
2934 MOLAL(2) = NAI
2935 MOLAL(3) = NH4I
2936 MOLAL(4) = CLI
2937 MOLAL(5) = SO4I
2938 MOLAL(6) = HSO4I
2939 MOLAL(7) = NO3I
2940 !C
2941 !C *** CALCULATE WATER **************************************************
2942 !C
2943 CALL CALCMR2p1
2944 !C
2945 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
2946 !C
2947 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
2948 CALL CALCACT2p1
2949 ELSE
2950 IF (PSCONV1 .AND. PSCONV4) GOTO 20
2951 ENDIF
2952 10 CONTINUE
2953 !ccc CALL PUSHERR (0002, 'CALCR4A') ! WARNING ERROR: NO CONVERGENCE
2954 !C
2955 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
2956 !C
2957 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
2958 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
2959 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
2960 !C
2961 GNH3 = NH4I/HI/A2
2962 GHNO3 = HI*NO3I/A3
2963 GHCL = HI*CLI /A4
2964 !C
2965 GASAQ(1)= NH3AQ
2966 GASAQ(2)= CLAQ
2967 GASAQ(3)= NO3AQ
2968 !C
2969 CNH42S4 = ZERO
2970 CNH4NO3 = ZERO
2971 CNH4CL = CHI4 - PSI4
2972 CNACL = ZERO
2973 CNANO3 = ZERO
2974 CNA2SO4 = CHI1 - PSI1
2975 !C
2976 RETURN
2977 !C
2978 !C *** END OF SUBROUTINE CALCR4A *****************************************
2979 !C
2980 END
2981 !C=======================================================================
2982 !C
2983 !C *** ISORROPIA CODE
2984 !C *** SUBROUTINE CALCR3
2985 !C *** CASE R3
2986 !C
2987 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
2988 !C 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
2989 !C 2. SOLID AEROSOL ONLY
2990 !C 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, NA2SO4, NANO3, NACL
2991 !C
2992 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
2993 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
2994 !C *** WRITTEN BY ATHANASIOS NENES
2995 !C
2996 !C=======================================================================
2997 !C
2998 SUBROUTINE CALCR32p1
2999 INCLUDE 'module_isrpia_inc.F'
3000 LOGICAL EXAN, EXAC, EXSN, EXSC
3001 EXTERNAL CALCR1A2p1, CALCR4A2p1, CALCR52p1
3002 !C
3003 !C *** SOLVE FOR DRY CASE AND SEE WHICH SOLIDS ARE POSSIBLE **************
3004 !C
3005 SCASE = 'R3 ; SUBCASE 2'
3006 CALL CALCR1A2p1 ! SOLID
3007 SCASE = 'R3 ; SUBCASE 2'
3008 !C
3009 EXAN = CNH4NO3.GT.TINY ! NH4NO3
3010 EXAC = CNH4CL .GT.TINY ! NH4CL
3011 EXSN = CNANO3 .GT.TINY ! NANO3
3012 EXSC = CNACL .GT.TINY ! NACL
3013 !C
3014 !C *** REGIME DEPENDS ON RELATIVE HUMIDITY AND POSSIBLE SPECIES **********
3015 !C
3016 IF (EXAN .OR. EXSN) THEN ! *** NH4NO3,NANO3 EXIST
3017 IF (RH.GE.DRMH1) THEN
3018 SCASE = 'R3 ; SUBCASE 1'
3019 CALL CALCR3A2p1
3020 SCASE = 'R3 ; SUBCASE 1'
3021 ENDIF
3022 !C
3023 ELSE IF (.NOT.EXAN .AND. .NOT.EXSN) THEN ! *** NH4NO3,NANO3 = 0
3024 IF ( EXAC .AND. EXSC) THEN
3025 IF (RH.GE.DRMR4) THEN
3026 SCASE = 'R3 ; SUBCASE 3'
3027 CALL CALCMDRP2p1 (RH, DRMR4, DRNACL, CALCR1A2p1, CALCR4A2p1)
3028 SCASE = 'R3 ; SUBCASE 3'
3029 ENDIF
3031 ELSE IF (.NOT.EXAC .AND. EXSC) THEN
3032 IF (RH.GE.DRMR2) THEN
3033 SCASE = 'R3 ; SUBCASE 4'
3034 CALL CALCMDRP2p1 (RH, DRMR2, DRNACL, CALCR1A2p1, CALCR4A2p1)
3035 SCASE = 'R3 ; SUBCASE 4'
3036 ENDIF
3038 ELSE IF ( EXAC .AND. .NOT.EXSC) THEN
3039 IF (RH.GE.DRMR5) THEN
3040 SCASE = 'R3 ; SUBCASE 5'
3041 CALL CALCMDRP2p1 (RH, DRMR5, DRNACL, CALCR1A2p1, CALCR52p1)
3042 SCASE = 'R3 ; SUBCASE 5'
3043 ENDIF
3044 ENDIF
3045 !C
3046 ENDIF
3047 !C
3048 RETURN
3049 !C
3050 !C *** END OF SUBROUTINE CALCR3 ******************************************
3051 !C
3052 END
3055 !C=======================================================================
3056 !C
3057 !C *** ISORROPIA CODE
3058 !C *** SUBROUTINE CALCR3A
3059 !C *** CASE R3A
3060 !C
3061 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
3062 !C 1. SULFATE POOR (SULRAT > 2.0); SODIUM RICH (SODRAT >= 2.0)
3063 !C 2. LIQUID AND SOLID PHASES ARE POSSIBLE
3064 !C
3065 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
3066 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
3067 !C *** WRITTEN BY ATHANASIOS NENES
3068 !C
3069 !C=======================================================================
3070 !C
3071 SUBROUTINE CALCR3A2p1
3072 INCLUDE 'module_isrpia_inc.F'
3073 !C
3074 LOGICAL PSCONV1, PSCONV3, PSCONV4
3075 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ
3076 !C
3077 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
3078 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
3079 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
3080 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
3081 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6,&
3082 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
3083 !C
3084 !C *** SETUP PARAMETERS ************************************************
3085 !C
3086 FRST =.TRUE.
3087 CALAIN =.TRUE.
3088 CALAOU =.TRUE.
3089 PSCONV1 =.TRUE.
3090 PSCONV3 =.TRUE.
3091 PSCONV4 =.TRUE.
3092 PSI1O =-GREAT
3093 PSI3O =-GREAT
3094 PSI4O =-GREAT
3095 ROOT1 = ZERO
3096 ROOT2 = ZERO
3097 ROOT3 = ZERO
3098 !C
3099 !C *** CALCULATE INITIAL SOLUTION ***************************************
3100 !C
3101 CALL CALCR1A2p1
3102 !C
3103 CHI1 = CNA2SO4 ! SALTS
3104 CHI4 = CNH4CL
3105 CHI3 = CNACL
3106 !C
3107 PSI1 = CNA2SO4
3108 PSI2 = CNANO3
3109 PSI3 = CNACL
3110 PSI4 = CNH4CL
3111 PSI5 = CNH4NO3
3112 !C
3113 CALL CALCMR2p1 ! WATER
3114 !C
3115 NAI = WAER(1) ! LIQUID CONCENTRATIONS
3116 SO4I = WAER(2)
3117 NH4I = WAER(3)
3118 NO3I = WAER(4)
3119 CLI = WAER(5)
3120 HSO4I = ZERO
3121 NH3AQ = ZERO
3122 NO3AQ = ZERO
3123 CLAQ = ZERO
3124 !C
3125 MOLAL(1) = ZERO
3126 MOLAL(2) = NAI
3127 MOLAL(3) = NH4I
3128 MOLAL(4) = CLI
3129 MOLAL(5) = SO4I
3130 MOLAL(6) = HSO4I
3131 MOLAL(7) = NO3I
3132 !C
3133 CALL CALCACT2p1 ! CALCULATE ACTIVITY COEFFICIENTS
3134 !C
3135 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
3136 !C
3137 DO 10 I=1,NSWEEP
3138 A5 = XK5 *(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
3139 A8 = XK8 *(WATER/GAMA(1))**2. ! NaCl <==> Na+
3140 A14 = XK14*(WATER/GAMA(6))**2. ! NH4Cl <==> NH4+
3141 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
3142 !C
3143 !C AMMONIUM CHLORIDE
3144 !C
3145 IF (NH4I*CLI .GT. A14) THEN
3146 BB =-(WAER(3) + WAER(5) - ROOT3)
3147 CC =-A14 + NH4I*(WAER(5) - ROOT3)
3148 DD = MAX(BB*BB - 4.D0*CC, ZERO)
3149 ROOT2A= 0.5D0*(-BB+SQRT(DD))
3150 ROOT2B= 0.5D0*(-BB-SQRT(DD))
3151 IF (ZERO.LE.ROOT2A) THEN
3152 ROOT2 = ROOT2A
3153 ELSE
3154 ROOT2 = ROOT2B
3155 ENDIF
3156 ROOT2 = MIN(MAX(ZERO, ROOT2), MAX(WAER(5)-ROOT3,ZERO), &
3157 CHI4, WAER(3))
3158 PSI4 = CHI4 - ROOT2
3159 ENDIF
3160 PSCONV4 = ABS(PSI4-PSI4O) .LE. EPS*PSI4O
3161 PSI4O = PSI4
3162 !C
3163 !C SODIUM SULFATE
3164 !C
3165 IF (NAI*NAI*SO4I .GT. A5) THEN
3166 BB =-(CHI1 + WAER(1) - ROOT3)
3167 CC = 0.25D0*(WAER(1) - ROOT3)*(4.D0*CHI1+WAER(1)-ROOT3)
3168 DD =-0.25D0*(CHI1*(WAER(1)-ROOT3)**2.D0 - A5)
3169 CALL POLY32p1(BB, CC, DD, ROOT1, ISLV)
3170 IF (ISLV.NE.0) ROOT1 = TINY
3171 ROOT1 = MIN (MAX(ROOT1,ZERO), MAX(WAER(1)-ROOT3,ZERO), &
3172 CHI1, WAER(2))
3173 PSI1 = CHI1-ROOT1
3174 ENDIF
3175 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
3176 PSI1O = PSI1
3177 !C
3178 !C ION CONCENTRATIONS
3179 !C
3180 NAI = WAER(1) - (2.D0*ROOT1 + ROOT3)
3181 SO4I= WAER(2) - ROOT1
3182 NH4I= WAER(3) - ROOT2
3183 CLI = WAER(5) - (ROOT3 + ROOT2)
3184 NO3I= WAER(4)
3185 !C
3186 !C SODIUM CHLORIDE ; To obtain new value for ROOT3
3187 !C
3188 IF (NAI*CLI .GT. A8) THEN
3189 BB =-((CHI1-2.D0*ROOT1) + (WAER(5) - ROOT2))
3190 CC = (CHI1-2.D0*ROOT1)*(WAER(5) - ROOT2) - A8
3191 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
3192 ROOT3A= 0.5D0*(-BB-SQRT(DD))
3193 ROOT3B= 0.5D0*(-BB+SQRT(DD))
3194 IF (ZERO.LE.ROOT3A) THEN
3195 ROOT3 = ROOT3A
3196 ELSE
3197 ROOT3 = ROOT3B
3198 ENDIF
3199 ROOT3 = MIN(MAX(ROOT3, ZERO), CHI3)
3200 PSI3 = CHI3-ROOT3
3201 ENDIF
3202 PSCONV3 = ABS(PSI3-PSI3O) .LE. EPS*PSI3O
3203 PSI3O = PSI3
3204 !C
3205 !C SOLUTION ACIDIC OR BASIC?
3206 !C
3207 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
3208 IF (GG.GT.TINY) THEN ! H+ in excess
3209 BB =-GG
3210 CC =-AKW
3211 DD = BB*BB - 4.D0*CC
3212 HI = 0.5D0*(-BB + SQRT(DD))
3213 OHI= AKW/HI
3214 ELSE ! OH- in excess
3215 BB = GG
3216 CC =-AKW
3217 DD = BB*BB - 4.D0*CC
3218 OHI= 0.5D0*(-BB + SQRT(DD))
3219 HI = AKW/OHI
3220 ENDIF
3221 !C
3222 !C UNDISSOCIATED SPECIES EQUILIBRIA
3223 !C
3224 IF (HI.LT.OHI) THEN
3225 CALL CALCAMAQ22p1 (-GG, NH4I, OHI, NH3AQ)
3226 HI = AKW/OHI
3227 ELSE
3228 GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
3229 GGCL = MAX(GG-GGNO3, ZERO)
3230 IF (GGCL .GT.TINY) CALL CALCCLAQ22p1 (GGCL, CLI, HI, CLAQ) ! HCl
3231 IF (GGNO3.GT.TINY) THEN
3232 IF (GGCL.LE.TINY) HI = ZERO
3233 CALL CALCNIAQ22p1 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
3234 ENDIF
3235 !C
3236 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
3237 !C
3238 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
3239 SO4I = SO4I - DEL
3240 HI = HI - DEL
3241 HSO4I = DEL
3242 OHI = AKW/HI
3243 ENDIF
3244 !C
3245 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
3246 !C
3247 MOLAL(1) = HI
3248 MOLAL(2) = NAI
3249 MOLAL(3) = NH4I
3250 MOLAL(4) = CLI
3251 MOLAL(5) = SO4I
3252 MOLAL(6) = HSO4I
3253 MOLAL(7) = NO3I
3254 !C
3255 !C *** CALCULATE WATER **************************************************
3256 !C
3257 CALL CALCMR2p1
3258 !C
3259 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
3260 !C
3261 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
3262 CALL CALCACT2p1
3263 ELSE
3264 IF (PSCONV1.AND.PSCONV3.AND.PSCONV4) GOTO 20
3265 ENDIF
3266 10 CONTINUE
3267 !ccc CALL PUSHERR (0002, 'CALCR3A') ! WARNING ERROR: NO CONVERGENCE
3268 !C
3269 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
3270 !C
3271 20 IF (CLI.LE.TINY .AND. WAER(5).GT.TINY) THEN !No disslv Cl-;solid only
3272 DO 30 I=1,NIONS
3273 MOLAL(I) = ZERO
3274 30 CONTINUE
3275 DO 40 I=1,NGASAQ
3276 GASAQ(I) = ZERO
3277 40 CONTINUE
3278 CALL CALCR1A2p1
3279 ELSE
3280 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
3281 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
3282 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
3283 !C
3284 GNH3 = NH4I/HI/A2
3285 GHNO3 = HI*NO3I/A3
3286 GHCL = HI*CLI /A4
3287 !C
3288 GASAQ(1)= NH3AQ
3289 GASAQ(2)= CLAQ
3290 GASAQ(3)= NO3AQ
3291 !C
3292 CNH42S4 = ZERO
3293 CNH4NO3 = ZERO
3294 CNH4CL = CHI4 - PSI4
3295 CNACL = CHI3 - PSI3
3296 CNANO3 = ZERO
3297 CNA2SO4 = CHI1 - PSI1
3298 ENDIF
3299 !C
3300 RETURN
3301 !C
3302 !C *** END OF SUBROUTINE CALCR3A *****************************************
3303 !C
3304 END
3305 !C=======================================================================
3306 !C
3307 !C *** ISORROPIA CODE
3308 !C *** SUBROUTINE CALCR2
3309 !C *** CASE R2
3310 !C
3311 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
3312 !C 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
3313 !C 2. SOLID AEROSOL ONLY
3314 !C 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, NA2SO4, NANO3, NACL
3315 !C
3316 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
3317 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
3318 !C *** WRITTEN BY ATHANASIOS NENES
3319 !C
3320 !C=======================================================================
3321 !C
3322 SUBROUTINE CALCR22p1
3323 INCLUDE 'module_isrpia_inc.F'
3324 LOGICAL EXAN, EXAC, EXSN, EXSC
3325 EXTERNAL CALCR1A2p1, CALCR3A2p1, CALCR4A2p1, CALCR52p1
3326 !C
3327 !C *** SOLVE FOR DRY CASE AND SEE WHICH SOLIDS ARE POSSIBLE **************
3328 !C
3329 SCASE = 'R2 ; SUBCASE 2'
3330 CALL CALCR1A2p1 ! SOLID
3331 SCASE = 'R2 ; SUBCASE 2'
3332 !C
3333 EXAN = CNH4NO3.GT.TINY ! NH4NO3
3334 EXAC = CNH4CL .GT.TINY ! NH4CL
3335 EXSN = CNANO3 .GT.TINY ! NANO3
3336 EXSC = CNACL .GT.TINY ! NACL
3337 !C
3338 !C *** REGIME DEPENDS ON RELATIVE HUMIDITY AND POSSIBLE SPECIES **********
3339 !C
3340 IF (EXAN) THEN ! *** NH4NO3 EXISTS
3341 IF (RH.GE.DRMH1) THEN
3342 SCASE = 'R2 ; SUBCASE 1'
3343 CALL CALCR2A2p1
3344 SCASE = 'R2 ; SUBCASE 1'
3345 ENDIF
3346 !C
3347 ELSE IF (.NOT.EXAN) THEN ! *** NH4NO3 = 0
3348 IF ( EXAC .AND. EXSN .AND. EXSC) THEN
3349 IF (RH.GE.DRMH2) THEN
3350 SCASE = 'R2 ; SUBCASE 3'
3351 CALL CALCMDRP2p1 (RH, DRMH2, DRNANO3, CALCR1A2p1, CALCR3A2p1)
3352 SCASE = 'R2 ; SUBCASE 3'
3353 ENDIF
3355 ELSE IF (.NOT.EXAC .AND. EXSN .AND. EXSC) THEN
3356 IF (RH.GE.DRMR1) THEN
3357 SCASE = 'R2 ; SUBCASE 4'
3358 CALL CALCMDRP2p1 (RH, DRMR1, DRNANO3, CALCR1A2p1, CALCR3A2p1)
3359 SCASE = 'R2 ; SUBCASE 4'
3360 ENDIF
3362 ELSE IF (.NOT.EXAC .AND. .NOT.EXSN .AND. EXSC) THEN
3363 IF (RH.GE.DRMR2) THEN
3364 SCASE = 'R2 ; SUBCASE 5'
3365 CALL CALCMDRP2p1 (RH, DRMR2, DRNACL, CALCR1A2p1, CALCR4A2p1)
3366 SCASE = 'R2 ; SUBCASE 5'
3367 ENDIF
3369 ELSE IF (.NOT.EXAC .AND. EXSN .AND. .NOT.EXSC) THEN
3370 IF (RH.GE.DRMR3) THEN
3371 SCASE = 'R2 ; SUBCASE 6'
3372 CALL CALCMDRP2p1 (RH, DRMR3, DRNANO3, CALCR1A2p1, CALCR3A2p1)
3373 SCASE = 'R2 ; SUBCASE 6'
3374 ENDIF
3376 ELSE IF ( EXAC .AND. .NOT.EXSN .AND. EXSC) THEN
3377 IF (RH.GE.DRMR4) THEN
3378 SCASE = 'R2 ; SUBCASE 7'
3379 CALL CALCMDRP2p1 (RH, DRMR4, DRNACL, CALCR1A2p1, CALCR4A2p1)
3380 SCASE = 'R2 ; SUBCASE 7'
3381 ENDIF
3383 ELSE IF ( EXAC .AND. .NOT.EXSN .AND. .NOT.EXSC) THEN
3384 IF (RH.GE.DRMR5) THEN
3385 SCASE = 'R2 ; SUBCASE 8'
3386 CALL CALCMDRP2p1 (RH, DRMR5, DRNH4CL, CALCR1A2p1, CALCR52p1)
3387 SCASE = 'R2 ; SUBCASE 8'
3388 ENDIF
3390 ELSE IF ( EXAC .AND. EXSN .AND. .NOT.EXSC) THEN
3391 IF (RH.GE.DRMR6) THEN
3392 SCASE = 'R2 ; SUBCASE 9'
3393 CALL CALCMDRP2p1 (RH, DRMR6, DRNANO3, CALCR1A2p1, CALCR3A2p1)
3394 SCASE = 'R2 ; SUBCASE 9'
3395 ENDIF
3396 ENDIF
3397 !C
3398 ENDIF
3399 !C
3400 RETURN
3401 !C
3402 !C *** END OF SUBROUTINE CALCR2 ******************************************
3403 !C
3404 END
3407 !C=======================================================================
3408 !C
3409 !C *** ISORROPIA CODE
3410 !C *** SUBROUTINE CALCR2A
3411 !C *** CASE R2A
3412 !C
3413 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
3414 !C 1. SULFATE POOR (SULRAT > 2.0); SODIUM RICH (SODRAT >= 2.0)
3415 !C 2. LIQUID AND SOLID PHASES ARE POSSIBLE
3416 !C
3417 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
3418 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
3419 !C *** WRITTEN BY ATHANASIOS NENES
3420 !C
3421 !C=======================================================================
3422 !C
3423 SUBROUTINE CALCR2A2p1
3424 INCLUDE 'module_isrpia_inc.F'
3425 !C
3426 LOGICAL PSCONV1, PSCONV2, PSCONV3, PSCONV4
3427 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ
3428 !C
3429 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
3430 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
3431 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
3432 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
3433 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
3434 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
3435 !C
3436 !C *** SETUP PARAMETERS ************************************************
3437 !C
3438 FRST =.TRUE.
3439 CALAIN =.TRUE.
3440 CALAOU =.TRUE.
3441 !C
3442 PSCONV1 =.TRUE.
3443 PSCONV2 =.TRUE.
3444 PSCONV3 =.TRUE.
3445 PSCONV4 =.TRUE.
3446 !C
3447 PSI1O =-GREAT
3448 PSI2O =-GREAT
3449 PSI3O =-GREAT
3450 PSI4O =-GREAT
3451 !C
3452 ROOT1 = ZERO
3453 ROOT2 = ZERO
3454 ROOT3 = ZERO
3455 ROOT4 = ZERO
3456 !C
3457 !C *** CALCULATE INITIAL SOLUTION ***************************************
3458 !C
3459 CALL CALCR1A2p1
3460 !C
3461 CHI1 = CNA2SO4 ! SALTS
3462 CHI2 = CNANO3
3463 CHI3 = CNACL
3464 CHI4 = CNH4CL
3465 !C
3466 PSI1 = CNA2SO4
3467 PSI2 = CNANO3
3468 PSI3 = CNACL
3469 PSI4 = CNH4CL
3470 PSI5 = CNH4NO3
3471 !C
3472 CALL CALCMR2p1 ! WATER
3473 !C
3474 NAI = WAER(1) ! LIQUID CONCENTRATIONS
3475 SO4I = WAER(2)
3476 NH4I = WAER(3)
3477 NO3I = WAER(4)
3478 CLI = WAER(5)
3479 HSO4I = ZERO
3480 NH3AQ = ZERO
3481 NO3AQ = ZERO
3482 CLAQ = ZERO
3483 !C
3484 MOLAL(1) = ZERO
3485 MOLAL(2) = NAI
3486 MOLAL(3) = NH4I
3487 MOLAL(4) = CLI
3488 MOLAL(5) = SO4I
3489 MOLAL(6) = HSO4I
3490 MOLAL(7) = NO3I
3491 !C
3492 CALL CALCACT2p1 ! CALCULATE ACTIVITY COEFFICIENTS
3493 !C
3494 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
3495 !C
3496 DO 10 I=1,NSWEEP
3497 A5 = XK5 *(WATER/GAMA(2))**3. ! Na2SO4 <==> Na+
3498 A8 = XK8 *(WATER/GAMA(1))**2. ! NaCl <==> Na+
3499 A9 = XK9 *(WATER/GAMA(3))**2. ! NaNO3 <==> Na+
3500 A14 = XK14*(WATER/GAMA(6))**2. ! NH4Cl <==> NH4+
3501 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
3502 !C
3503 !C AMMONIUM CHLORIDE
3504 !C
3505 IF (NH4I*CLI .GT. A14) THEN
3506 BB =-(WAER(3) + WAER(5) - ROOT3)
3507 CC = NH4I*(WAER(5) - ROOT3) - A14
3508 DD = MAX(BB*BB - 4.D0*CC, ZERO)
3509 DD = SQRT(DD)
3510 ROOT2A= 0.5D0*(-BB+DD)
3511 ROOT2B= 0.5D0*(-BB-DD)
3512 IF (ZERO.LE.ROOT2A) THEN
3513 ROOT2 = ROOT2A
3514 ELSE
3515 ROOT2 = ROOT2B
3516 ENDIF
3517 ROOT2 = MIN(MAX(ROOT2, ZERO), CHI4)
3518 PSI4 = CHI4 - ROOT2
3519 ENDIF
3520 PSCONV4 = ABS(PSI4-PSI4O) .LE. EPS*PSI4O
3521 PSI4O = PSI4
3522 !C
3523 !C SODIUM SULFATE
3524 !C
3525 IF (NAI*NAI*SO4I .GT. A5) THEN
3526 BB =-(WAER(2) + WAER(1) - ROOT3 - ROOT4)
3527 CC = WAER(1)*(2.D0*ROOT3 + 2.D0*ROOT4 - 4.D0*WAER(2) - ONE) &
3528 -(ROOT3 + ROOT4)**2.0 + 4.D0*WAER(2)*(ROOT3 + ROOT4)
3529 CC =-0.25*CC
3530 DD = WAER(1)*WAER(2)*(ONE - 2.D0*ROOT3 - 2.D0*ROOT4) + &
3531 WAER(2)*(ROOT3 + ROOT4)**2.0 - A5
3532 DD =-0.25*DD
3533 CALL POLY32p1(BB, CC, DD, ROOT1, ISLV)
3534 IF (ISLV.NE.0) ROOT1 = TINY
3535 ROOT1 = MIN (MAX(ROOT1,ZERO), CHI1)
3536 PSI1 = CHI1-ROOT1
3537 ENDIF
3538 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
3539 PSI1O = PSI1
3540 !C
3541 !C SODIUM NITRATE
3542 !C
3543 IF (NAI*NO3I .GT. A9) THEN
3544 BB =-(WAER(4) + WAER(1) - 2.D0*ROOT1 - ROOT3)
3545 CC = WAER(4)*(WAER(1) - 2.D0*ROOT1 - ROOT3) - A9
3546 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
3547 ROOT4A= 0.5D0*(-BB-DD)
3548 ROOT4B= 0.5D0*(-BB+DD)
3549 IF (ZERO.LE.ROOT4A) THEN
3550 ROOT4 = ROOT4A
3551 ELSE
3552 ROOT4 = ROOT4B
3553 ENDIF
3554 ROOT4 = MIN(MAX(ROOT4, ZERO), CHI2)
3555 PSI2 = CHI2-ROOT4
3556 ENDIF
3557 PSCONV2 = ABS(PSI2-PSI2O) .LE. EPS*PSI2O
3558 PSI2O = PSI2
3559 !C
3560 !C ION CONCENTRATIONS
3561 !C
3562 NAI = WAER(1) - (2.D0*ROOT1 + ROOT3 + ROOT4)
3563 SO4I= WAER(2) - ROOT1
3564 NH4I= WAER(3) - ROOT2
3565 NO3I= WAER(4) - ROOT4
3566 CLI = WAER(5) - (ROOT3 + ROOT2)
3567 !C
3568 !C SODIUM CHLORIDE ; To obtain new value for ROOT3
3569 !C
3570 IF (NAI*CLI .GT. A8) THEN
3571 BB =-(WAER(1) - 2.D0*ROOT1 + WAER(5) - ROOT2 - ROOT4)
3572 CC = (WAER(5) + ROOT2)*(WAER(1) - 2.D0*ROOT1 - ROOT4) - A8
3573 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
3574 ROOT3A= 0.5D0*(-BB-DD)
3575 ROOT3B= 0.5D0*(-BB+DD)
3576 IF (ZERO.LE.ROOT3A) THEN
3577 ROOT3 = ROOT3A
3578 ELSE
3579 ROOT3 = ROOT3B
3580 ENDIF
3581 ROOT3 = MIN(MAX(ROOT3, ZERO), CHI3)
3582 PSI3 = CHI3-ROOT3
3583 ENDIF
3584 PSCONV3 = ABS(PSI3-PSI3O) .LE. EPS*PSI3O
3585 PSI3O = PSI3
3586 !C
3587 !C SOLUTION ACIDIC OR BASIC?
3588 !C
3589 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I
3590 IF (GG.GT.TINY) THEN ! H+ in excess
3591 BB =-GG
3592 CC =-AKW
3593 DD = BB*BB - 4.D0*CC
3594 HI = 0.5D0*(-BB + SQRT(DD))
3595 OHI= AKW/HI
3596 ELSE ! OH- in excess
3597 BB = GG
3598 CC =-AKW
3599 DD = BB*BB - 4.D0*CC
3600 OHI= 0.5D0*(-BB + SQRT(DD))
3601 HI = AKW/OHI
3602 ENDIF
3603 !C
3604 !C UNDISSOCIATED SPECIES EQUILIBRIA
3605 !C
3606 IF (HI.LT.OHI) THEN
3607 CALL CALCAMAQ22p1 (-GG, NH4I, OHI, NH3AQ)
3608 HI = AKW/OHI
3609 ELSE
3610 GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I, ZERO)
3611 GGCL = MAX(GG-GGNO3, ZERO)
3612 IF (GGCL .GT.TINY) CALL CALCCLAQ22p1 (GGCL, CLI, HI, CLAQ) ! HCl
3613 IF (GGNO3.GT.TINY) THEN
3614 IF (GGCL.LE.TINY) HI = ZERO
3615 CALL CALCNIAQ22p1 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
3616 ENDIF
3617 !C
3618 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
3619 !C
3620 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
3621 SO4I = SO4I - DEL
3622 HI = HI - DEL
3623 HSO4I = DEL
3624 OHI = AKW/HI
3625 ENDIF
3626 !C
3627 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
3628 !C
3629 MOLAL(1) = HI
3630 MOLAL(2) = NAI
3631 MOLAL(3) = NH4I
3632 MOLAL(4) = CLI
3633 MOLAL(5) = SO4I
3634 MOLAL(6) = HSO4I
3635 MOLAL(7) = NO3I
3636 !C
3637 !C *** CALCULATE WATER **************************************************
3638 !C
3639 CALL CALCMR2p1
3640 !C
3641 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
3642 !C
3643 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
3644 CALL CALCACT2p1
3645 ELSE
3646 IF (PSCONV1.AND.PSCONV2.AND.PSCONV3.AND.PSCONV4) GOTO 20
3647 ENDIF
3648 10 CONTINUE
3649 !ccc CALL PUSHERR (0002, 'CALCR2A') ! WARNING ERROR: NO CONVERGENCE
3650 !C
3651 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
3652 !C
3653 20 IF (CLI.LE.TINY .AND. WAER(5).GT.TINY) THEN !No disslv Cl-;solid only
3654 DO 30 I=1,NIONS
3655 MOLAL(I) = ZERO
3656 30 CONTINUE
3657 DO 40 I=1,NGASAQ
3658 GASAQ(I) = ZERO
3659 40 CONTINUE
3660 CALL CALCR1A2p1
3661 ELSE ! OK, aqueous phase present
3662 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
3663 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
3664 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
3665 !C
3666 GNH3 = NH4I/HI/A2
3667 GHNO3 = HI*NO3I/A3
3668 GHCL = HI*CLI /A4
3669 !C
3670 GASAQ(1)= NH3AQ
3671 GASAQ(2)= CLAQ
3672 GASAQ(3)= NO3AQ
3673 !C
3674 CNH42S4 = ZERO
3675 CNH4NO3 = ZERO
3676 CNH4CL = CHI4 - PSI4
3677 CNACL = CHI3 - PSI3
3678 CNANO3 = CHI2 - PSI2
3679 CNA2SO4 = CHI1 - PSI1
3680 ENDIF
3681 !C
3682 RETURN
3683 !C
3684 !C *** END OF SUBROUTINE CALCR2A *****************************************
3685 !C
3686 END
3687 !C=======================================================================
3688 !C
3689 !C *** ISORROPIA CODE
3690 !C *** SUBROUTINE CALCR1
3691 !C *** CASE R1
3692 !C
3693 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
3694 !C 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
3695 !C 2. SOLID AEROSOL ONLY
3696 !C 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, NA2SO4, NANO3, NACL
3697 !C
3698 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
3699 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
3700 !C *** WRITTEN BY ATHANASIOS NENES
3701 !C
3702 !C=======================================================================
3703 !C
3704 SUBROUTINE CALCR12p1
3705 INCLUDE 'module_isrpia_inc.F'
3706 LOGICAL EXAN, EXAC, EXSN, EXSC
3707 EXTERNAL CALCR1A2p1, CALCR2A2p1, CALCR3A2p1, CALCR4A2p1, CALCR52p1
3708 !C
3709 !C *** SOLVE FOR DRY CASE AND SEE WHICH SOLIDS ARE POSSIBLE **************
3710 !C
3711 SCASE = 'R1 ; SUBCASE 1'
3712 CALL CALCR1A2p1 ! SOLID
3713 SCASE = 'R1 ; SUBCASE 1'
3714 !C
3715 EXAN = CNH4NO3.GT.TINY ! NH4NO3
3716 EXAC = CNH4CL .GT.TINY ! NH4CL
3717 EXSN = CNANO3 .GT.TINY ! NANO3
3718 EXSC = CNACL .GT.TINY ! NACL
3719 !C
3720 !C *** REGIME DEPENDS ON RELATIVE HUMIDITY AND POSSIBLE SPECIES **********
3721 !C
3722 IF (EXAN.AND.EXAC.AND.EXSC.AND.EXSN) THEN ! *** ALL EXIST
3723 IF (RH.GE.DRMH1) THEN
3724 SCASE = 'R1 ; SUBCASE 2' ! MDRH
3725 CALL CALCMDRP2p1 (RH, DRMH1, DRNH4NO3, CALCR1A2p1, CALCR2A2p1)
3726 SCASE = 'R1 ; SUBCASE 2'
3727 ENDIF
3728 !C
3729 ELSE IF (.NOT.EXAN) THEN ! *** NH4NO3 = 0
3730 IF ( EXAC .AND. EXSN .AND. EXSC) THEN
3731 IF (RH.GE.DRMH2) THEN
3732 SCASE = 'R1 ; SUBCASE 3'
3733 CALL CALCMDRP2p1 (RH, DRMH2, DRNANO3, CALCR1A2p1, CALCR3A2p1)
3734 SCASE = 'R1 ; SUBCASE 3'
3735 ENDIF
3737 ELSE IF (.NOT.EXAC .AND. EXSN .AND. EXSC) THEN
3738 IF (RH.GE.DRMR1) THEN
3739 SCASE = 'R1 ; SUBCASE 4'
3740 CALL CALCMDRP2p1 (RH, DRMR1, DRNANO3, CALCR1A2p1, CALCR3A2p1)
3741 SCASE = 'R1 ; SUBCASE 4'
3742 ENDIF
3744 ELSE IF (.NOT.EXAC .AND. .NOT.EXSN .AND. EXSC) THEN
3745 IF (RH.GE.DRMR2) THEN
3746 SCASE = 'R1 ; SUBCASE 5'
3747 CALL CALCMDRP2p1 (RH, DRMR2, DRNACL, CALCR1A2p1, CALCR3A2p1) !, CALCR4A)
3748 SCASE = 'R1 ; SUBCASE 5'
3749 ENDIF
3751 ELSE IF (.NOT.EXAC .AND. EXSN .AND. .NOT.EXSC) THEN
3752 IF (RH.GE.DRMR3) THEN
3753 SCASE = 'R1 ; SUBCASE 6'
3754 CALL CALCMDRP2p1 (RH, DRMR3, DRNANO3, CALCR1A2p1, CALCR3A2p1)
3755 SCASE = 'R1 ; SUBCASE 6'
3756 ENDIF
3758 ELSE IF ( EXAC .AND. .NOT.EXSN .AND. EXSC) THEN
3759 IF (RH.GE.DRMR4) THEN
3760 SCASE = 'R1 ; SUBCASE 7'
3761 CALL CALCMDRP2p1 (RH, DRMR4, DRNACL, CALCR1A2p1, CALCR3A2p1) !, CALCR4A)
3762 SCASE = 'R1 ; SUBCASE 7'
3763 ENDIF
3765 ELSE IF ( EXAC .AND. .NOT.EXSN .AND. .NOT.EXSC) THEN
3766 IF (RH.GE.DRMR5) THEN
3767 SCASE = 'R1 ; SUBCASE 8'
3768 CALL CALCMDRP2p1 (RH, DRMR5, DRNH4CL, CALCR1A2p1, CALCR3A2p1) !, CALCR5)
3769 SCASE = 'R1 ; SUBCASE 8'
3770 ENDIF
3772 ELSE IF ( EXAC .AND. EXSN .AND. .NOT.EXSC) THEN
3773 IF (RH.GE.DRMR6) THEN
3774 SCASE = 'R1 ; SUBCASE 9'
3775 CALL CALCMDRP2p1 (RH, DRMR6, DRNANO3, CALCR1A2p1, CALCR3A2p1)
3776 SCASE = 'R1 ; SUBCASE 9'
3777 ENDIF
3778 ENDIF
3779 !C
3780 ELSE IF (.NOT.EXAC) THEN ! *** NH4CL = 0
3781 IF ( EXAN .AND. EXSN .AND. EXSC) THEN
3782 IF (RH.GE.DRMR7) THEN
3783 SCASE = 'R1 ; SUBCASE 10'
3784 CALL CALCMDRP2p1 (RH, DRMR7, DRNH4NO3, CALCR1A2p1, CALCR2A2p1)
3785 SCASE = 'R1 ; SUBCASE 10'
3786 ENDIF
3788 ELSE IF ( EXAN .AND. .NOT.EXSN .AND. EXSC) THEN
3789 IF (RH.GE.DRMR8) THEN
3790 SCASE = 'R1 ; SUBCASE 11'
3791 CALL CALCMDRP2p1 (RH, DRMR8, DRNH4NO3, CALCR1A2p1, CALCR2A2p1)
3792 SCASE = 'R1 ; SUBCASE 11'
3793 ENDIF
3795 ELSE IF ( EXAN .AND. .NOT.EXSN .AND. .NOT.EXSC) THEN
3796 IF (RH.GE.DRMR9) THEN
3797 SCASE = 'R1 ; SUBCASE 12'
3798 CALL CALCMDRP2p1 (RH, DRMR9, DRNH4NO3, CALCR1A2p1, CALCR2A2p1)
3799 SCASE = 'R1 ; SUBCASE 12'
3800 ENDIF
3802 ELSE IF ( EXAN .AND. EXSN .AND. .NOT.EXSC) THEN
3803 IF (RH.GE.DRMR10) THEN
3804 SCASE = 'R1 ; SUBCASE 13'
3805 CALL CALCMDRP2p1 (RH, DRMR10, DRNH4NO3, CALCR1A2p1, CALCR2A2p1)
3806 SCASE = 'R1 ; SUBCASE 13'
3807 ENDIF
3808 ENDIF
3809 !C
3810 ELSE IF (.NOT.EXSN) THEN ! *** NANO3 = 0
3811 IF ( EXAN .AND. EXAC .AND. EXSC) THEN
3812 IF (RH.GE.DRMR11) THEN
3813 SCASE = 'R1 ; SUBCASE 14'
3814 CALL CALCMDRP2p1 (RH, DRMR11, DRNH4NO3, CALCR1A2p1, CALCR2A2p1)
3815 SCASE = 'R1 ; SUBCASE 14'
3816 ENDIF
3818 ELSE IF ( EXAN .AND. EXAC .AND. .NOT.EXSC) THEN
3819 IF (RH.GE.DRMR12) THEN
3820 SCASE = 'R1 ; SUBCASE 15'
3821 CALL CALCMDRP2p1 (RH, DRMR12, DRNH4NO3, CALCR1A2p1, CALCR2A2p1)
3822 SCASE = 'R1 ; SUBCASE 15'
3823 ENDIF
3824 ENDIF
3825 !C
3826 ELSE IF (.NOT.EXSC) THEN ! *** NACL = 0
3827 IF ( EXAN .AND. EXAC .AND. EXSN) THEN
3828 IF (RH.GE.DRMR13) THEN
3829 SCASE = 'R1 ; SUBCASE 16'
3830 CALL CALCMDRP2p1 (RH, DRMR13, DRNH4NO3, CALCR1A2p1, CALCR2A2p1)
3831 SCASE = 'R1 ; SUBCASE 16'
3832 ENDIF
3833 ENDIF
3834 ENDIF
3835 !C
3836 RETURN
3837 !C
3838 !C *** END OF SUBROUTINE CALCR1 ******************************************
3839 !C
3840 END
3843 !C=======================================================================
3844 !C
3845 !C *** ISORROPIA CODE
3846 !C *** SUBROUTINE CALCR1A
3847 !C *** CASE R1 ; SUBCASE 1
3848 !C
3849 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
3850 !C 1. SULFATE POOR (SULRAT > 2.0) ; SODIUM RICH (SODRAT >= 2.0)
3851 !C 2. SOLID AEROSOL ONLY
3852 !C 3. SOLIDS POSSIBLE : NH4NO3, NH4CL, NANO3, NA2SO4, NANO3, NACL
3853 !C
3854 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
3855 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
3856 !C *** WRITTEN BY ATHANASIOS NENES
3857 !C
3858 !C=======================================================================
3859 !C
3860 SUBROUTINE CALCR1A2p1
3861 INCLUDE 'module_isrpia_inc.F'
3862 !C
3863 !C *** CALCULATE SOLIDS **************************************************
3864 !C
3865 CNA2SO4 = WAER(2)
3866 FRNA = MAX (WAER(1)-2*CNA2SO4, ZERO)
3867 !C
3868 CNH42S4 = ZERO
3869 !C
3870 CNANO3 = MIN (FRNA, WAER(4))
3871 FRNO3 = MAX (WAER(4)-CNANO3, ZERO)
3872 FRNA = MAX (FRNA-CNANO3, ZERO)
3873 !C
3874 CNACL = MIN (FRNA, WAER(5))
3875 FRCL = MAX (WAER(5)-CNACL, ZERO)
3876 FRNA = MAX (FRNA-CNACL, ZERO)
3877 !C
3878 CNH4NO3 = MIN (FRNO3, WAER(3))
3879 FRNO3 = MAX (FRNO3-CNH4NO3, ZERO)
3880 FRNH3 = MAX (WAER(3)-CNH4NO3, ZERO)
3881 !C
3882 CNH4CL = MIN (FRCL, FRNH3)
3883 FRCL = MAX (FRCL-CNH4CL, ZERO)
3884 FRNH3 = MAX (FRNH3-CNH4CL, ZERO)
3885 !C
3886 !C *** OTHER PHASES ******************************************************
3887 !C
3888 WATER = ZERO
3889 !C
3890 GNH3 = ZERO
3891 GHNO3 = ZERO
3892 GHCL = ZERO
3893 !C
3894 RETURN
3895 !C
3896 !C *** END OF SUBROUTINE CALCR1A *****************************************
3897 !C
3898 END
3899 !C=======================================================================
3900 !C
3901 !C *** ISORROPIA CODE II
3902 !C *** SUBROUTINE CALCV7
3903 !C *** CASE V7
3904 !C
3905 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
3906 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
3907 !C
3908 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
3909 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
3910 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
3911 !C
3912 !C=======================================================================
3913 !C
3914 SUBROUTINE CALCV72p1
3915 INCLUDE 'module_isrpia_inc.F'
3916 !C
3917 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
3918 !C
3919 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
3920 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
3921 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
3922 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
3923 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
3924 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
3925 !C
3926 !C *** SETUP PARAMETERS ************************************************
3927 !C
3928 FRST =.TRUE.
3929 CALAIN =.TRUE.
3930 CALAOU =.TRUE.
3931 !C
3932 !C *** CALCULATE INITIAL SOLUTION ***************************************
3933 !C
3934 CALL CALCV1A2p1
3935 !C
3936 CHI9 = CCASO4
3937 !C
3938 PSI1 = CNA2SO4 ! SALTS DISSOLVED
3939 PSI4 = CNH4CL
3940 PSI5 = CNH4NO3
3941 PSI6 = CNH42S4
3942 PSI7 = CK2SO4
3943 PSI8 = CMGSO4
3944 PSI9 = CCASO4
3945 !C
3946 CALL CALCMR2p1 ! WATER
3947 !C
3948 NH3AQ = ZERO
3949 NO3AQ = ZERO
3950 CLAQ = ZERO
3951 !C
3952 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
3953 !C
3954 DO 10 I=1,NSWEEP
3955 !C
3956 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
3957 !C
3958 !C ION CONCENTRATIONS
3959 !C
3960 NAI = WAER(1)
3961 SO4I = MAX (WAER(2) - WAER(6), ZERO)
3962 NH4I = WAER(3)
3963 NO3I = WAER(4)
3964 CLI = WAER(5)
3965 CAI = ZERO
3966 KI = WAER(7)
3967 MGI = WAER(8)
3968 !C
3969 !C SOLUTION ACIDIC OR BASIC?
3970 !C
3971 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
3972 - 2.D0*CAI - KI - 2.D0*MGI
3973 IF (GG.GT.TINY) THEN ! H+ in excess
3974 BB =-GG
3975 CC =-AKW
3976 DD = BB*BB - 4.D0*CC
3977 HI = 0.5D0*(-BB + SQRT(DD))
3978 OHI= AKW/HI
3979 ELSE ! OH- in excess
3980 BB = GG
3981 CC =-AKW
3982 DD = BB*BB - 4.D0*CC
3983 OHI= 0.5D0*(-BB + SQRT(DD))
3984 HI = AKW/OHI
3985 ENDIF
3987 !C
3988 !C UNDISSOCIATED SPECIES EQUILIBRIA
3989 !C
3990 IF (HI.GT.OHI) THEN
3991 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
3992 !C HI = AKW/OHI
3993 !C HSO4I = ZERO
3994 !C ELSE
3995 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
3996 !C & - KI - 2.D0*MGI, ZERO)
3997 !C GGCL = MAX(GG-GGNO3, ZERO)
3998 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
3999 !C IF (GGNO3.GT.TINY) THEN
4000 !C IF (GGCL.LE.TINY) HI = ZERO
4001 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
4002 !C ENDIF
4003 !C
4004 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
4005 !C
4006 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
4007 else
4008 del= zero
4009 ENDIF
4010 SO4I = SO4I - DEL
4011 HI = HI - DEL
4012 HSO4I = DEL
4013 !C IF (HI.LE.TINY) HI = SQRT(AKW)
4014 OHI = AKW/HI
4015 !C
4016 IF (HI.LE.TINY) THEN
4017 HI = SQRT(AKW)
4018 OHI = AKW/HI
4019 ENDIF
4020 !C
4021 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
4022 !C
4023 MOLAL(1) = HI
4024 MOLAL(2) = NAI
4025 MOLAL(3) = NH4I
4026 MOLAL(4) = CLI
4027 MOLAL(5) = SO4I
4028 MOLAL(6) = HSO4I
4029 MOLAL(7) = NO3I
4030 MOLAL(8) = CAI
4031 MOLAL(9) = KI
4032 MOLAL(10)= MGI
4033 !C
4034 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
4035 !C
4036 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
4037 CALL CALCACT2p1
4038 ELSE
4039 GOTO 20
4040 ENDIF
4041 10 CONTINUE
4042 !ccc CALL PUSHERR (0002, 'CALCV7') ! WARNING ERROR: NO CONVERGENCE
4043 !C
4044 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
4045 !C
4046 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
4047 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
4048 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
4049 !C
4050 GNH3 = NH4I/HI/A2
4051 GHNO3 = HI*NO3I/A3
4052 GHCL = HI*CLI /A4
4053 !C
4054 GASAQ(1)= NH3AQ
4055 GASAQ(2)= CLAQ
4056 GASAQ(3)= NO3AQ
4057 !C
4058 CNH42S4 = ZERO
4059 CNH4NO3 = ZERO
4060 CNH4CL = ZERO
4061 CNA2SO4 = ZERO
4062 CMGSO4 = ZERO
4063 CK2SO4 = ZERO
4064 CCASO4 = MIN (WAER(6), WAER(2))
4065 !C
4066 RETURN
4067 !C
4068 !C *** END OF SUBROUTINE CALCV7 ******************************************
4069 !C
4070 END
4071 !C
4072 !C=======================================================================
4073 !C
4074 !C *** ISORROPIA CODE II
4075 !C *** SUBROUTINE CALCV6
4076 !C *** CASE V6
4077 !C
4078 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
4079 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
4080 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
4081 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4
4082 !C 4. Completely dissolved: NH4NO3, NH4CL, (NH4)2SO4, MGSO4, NA2SO4
4083 !C
4084 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
4085 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
4086 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
4087 !C
4088 !C=======================================================================
4089 !C
4090 SUBROUTINE CALCV62p1
4091 INCLUDE 'module_isrpia_inc.F'
4092 !C
4093 LOGICAL PSCONV7
4094 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
4095 !C
4096 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
4097 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
4098 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
4099 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
4100 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
4101 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
4102 !C
4103 !C *** SETUP PARAMETERS ************************************************
4104 !C
4105 FRST =.TRUE.
4106 CALAIN =.TRUE.
4107 CALAOU =.TRUE.
4108 !C
4109 PSCONV7 =.TRUE.
4110 PSI70 =-GREAT ! GREAT = 1.D10
4111 ROOT7 = ZERO
4112 !C
4113 !C *** CALCULATE INITIAL SOLUTION ***************************************
4114 !C
4115 CALL CALCV1A2p1
4116 !C
4117 CHI9 = CCASO4
4118 CHI7 = CK2SO4 ! SALTS
4119 !C
4120 PSI1 = CNA2SO4 ! AMOUNT DISSOLVED
4121 PSI4 = CNH4CL
4122 PSI5 = CNH4NO3
4123 PSI6 = CNH42S4
4124 PSI7 = CK2SO4
4125 PSI8 = CMGSO4
4126 PSI9 = CCASO4
4127 !C
4128 CALL CALCMR2p1 ! WATER
4129 !C
4130 NAI = WAER(1) ! LIQUID CONCENTRATIONS
4131 SO4I = MAX (WAER(2) - WAER(6), ZERO)
4132 NH4I = WAER(3)
4133 NO3I = WAER(4)
4134 CLI = WAER(5)
4135 CAI = WAER(6)
4136 KI = WAER(7)
4137 MGI = WAER(8)
4138 !C
4139 HSO4I = ZERO
4140 NH3AQ = ZERO
4141 NO3AQ = ZERO
4142 CLAQ = ZERO
4143 !C
4144 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
4145 !C
4146 DO 10 I=1,NSWEEP
4147 !C
4148 A7 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
4149 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
4150 !C
4151 !C POTASSIUM SULFATE
4152 !C
4153 IF (KI*KI*SO4I .GT. A7) THEN
4154 BB =-((WAER(2)-WAER(6)) + WAER(7))
4155 CC = WAER(7)*(WAER(2)-WAER(6)) + 0.25D0*WAER(7)*WAER(7)
4156 DD =-0.25*(WAER(7)*WAER(7)*WAER(2) - A7)
4157 CALL POLY32p1(BB, CC, DD, ROOT7, ISLV)
4158 IF (ISLV.NE.0) ROOT7 = TINY
4159 ROOT7 = MIN (ROOT7,WAER(7)/2.0,MAX(WAER(2)-WAER(6),ZERO),CHI7)
4160 ROOT7 = MAX (ROOT7, ZERO)
4161 PSI7 = CHI7-ROOT7
4162 ENDIF
4163 PSCONV7 = ABS(PSI7-PSI70) .LE. EPS*PSI70
4164 PSI70 = PSI7
4165 !C
4166 !C ION CONCENTRATIONS ; CORRECTIONS
4167 !C
4168 KI = MAX (WAER(7) - 2.D0*ROOT7, ZERO)
4169 SO4I = MAX (WAER(2)-WAER(6) - ROOT7, ZERO)
4170 NH4I = WAER(3)
4171 NO3I = WAER(4)
4172 CLI = WAER(5)
4173 CAI = ZERO
4174 NAI = WAER(1)
4175 MGI = WAER(8)
4176 !C
4177 !C SOLUTION ACIDIC OR BASIC?
4178 !C
4179 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
4180 - 2.D0*CAI - KI - 2.D0*MGI
4181 IF (GG.GT.TINY) THEN ! H+ in excess
4182 BB =-GG
4183 CC =-AKW
4184 DD = BB*BB - 4.D0*CC
4185 HI = 0.5D0*(-BB + SQRT(DD))
4186 OHI= AKW/HI
4187 ELSE ! OH- in excess
4188 BB = GG
4189 CC =-AKW
4190 DD = BB*BB - 4.D0*CC
4191 OHI= 0.5D0*(-BB + SQRT(DD))
4192 HI = AKW/OHI
4193 ENDIF
4194 !C
4195 !C UNDISSOCIATED SPECIES EQUILIBRIA
4196 !C
4197 IF (HI.GT.OHI) THEN
4198 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
4199 !C HI = AKW/OHI
4200 !C HSO4I = ZERO
4201 !C ELSE
4202 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
4203 !C & - KI - 2.D0*MGI, ZERO)
4204 !C GGCL = MAX(GG-GGNO3, ZERO)
4205 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
4206 !C IF (GGNO3.GT.TINY) THEN
4207 !C IF (GGCL.LE.TINY) HI = ZERO
4208 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
4209 !C ENDIF
4210 !C
4211 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
4212 !C
4213 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
4214 else
4215 del= zero
4216 ENDIF
4217 SO4I = SO4I - DEL
4218 HI = HI - DEL
4219 HSO4I = DEL
4220 !C IF (HI.LE.TINY) HI = SQRT(AKW)
4221 OHI = AKW/HI
4222 !C
4223 IF (HI.LE.TINY) THEN
4224 HI = SQRT(AKW)
4225 OHI = AKW/HI
4226 ENDIF
4227 !C
4228 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
4229 !C
4230 MOLAL(1) = HI
4231 MOLAL(2) = NAI
4232 MOLAL(3) = NH4I
4233 MOLAL(4) = CLI
4234 MOLAL(5) = SO4I
4235 MOLAL(6) = HSO4I
4236 MOLAL(7) = NO3I
4237 MOLAL(8) = CAI
4238 MOLAL(9) = KI
4239 MOLAL(10)= MGI
4240 !C
4241 !C *** CALCULATE WATER **************************************************
4242 !C
4243 CALL CALCMR2p1
4244 !C
4245 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
4246 !C
4247 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
4248 CALL CALCACT2p1
4249 ELSE
4250 IF (PSCONV7) GOTO 20
4251 ENDIF
4252 10 CONTINUE
4253 !ccc CALL PUSHERR (0002, 'CALCV6') ! WARNING ERROR: NO CONVERGENCE
4254 !C
4255 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
4256 !C
4257 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
4258 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
4259 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
4260 !C
4261 GNH3 = NH4I/HI/A2
4262 GHNO3 = HI*NO3I/A3
4263 GHCL = HI*CLI /A4
4264 !C
4265 GASAQ(1)= NH3AQ
4266 GASAQ(2)= CLAQ
4267 GASAQ(3)= NO3AQ
4268 !C
4269 CNH42S4 = ZERO
4270 CNH4NO3 = ZERO
4271 CNH4CL = ZERO
4272 CNA2SO4 = ZERO
4273 CMGSO4 = ZERO
4274 CK2SO4 = CHI7 - PSI7
4275 CCASO4 = MIN (WAER(6), WAER(2))
4276 !C
4277 RETURN
4278 !C
4279 !C *** END OF SUBROUTINE CALCV6 ******************************************
4280 !C
4281 END
4282 !C=======================================================================
4283 !C
4284 !C *** ISORROPIA CODE II
4285 !C *** SUBROUTINE CALCV5
4286 !C *** CASE V5
4287 !C
4288 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
4289 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
4290 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
4291 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4
4292 !C 4. Completely dissolved: NH4NO3, NH4CL, (NH4)2SO4, MGSO4
4293 !C
4294 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
4295 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
4296 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
4297 !C
4298 !C=======================================================================
4299 !C
4300 SUBROUTINE CALCV52p1
4301 INCLUDE 'module_isrpia_inc.F'
4302 !C
4303 LOGICAL PSCONV7, PSCONV1
4304 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
4305 !C
4306 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
4307 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
4308 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
4309 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
4310 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
4311 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
4312 !C
4313 !C *** SETUP PARAMETERS ************************************************
4314 !C
4315 FRST =.TRUE.
4316 CALAIN =.TRUE.
4317 CALAOU =.TRUE.
4318 !C
4319 PSCONV7 =.TRUE.
4320 PSCONV1 =.TRUE.
4321 !C
4322 PSI70 =-GREAT ! GREAT = 1.D10
4323 PSI1O =-GREAT
4324 !C
4325 ROOT7 = ZERO
4326 ROOT1 = ZERO
4327 !C
4328 !C *** CALCULATE INITIAL SOLUTION ***************************************
4329 !C
4330 CALL CALCV1A2p1
4331 !C
4332 CHI9 = CCASO4
4333 CHI7 = CK2SO4 ! SALTS
4334 CHI1 = CNA2SO4
4335 !C
4336 PSI1 = CNA2SO4 ! AMOUNT DISSOLVED
4337 PSI4 = CNH4CL
4338 PSI5 = CNH4NO3
4339 PSI6 = CNH42S4
4340 PSI7 = CK2SO4
4341 PSI8 = CMGSO4
4342 PSI9 = CCASO4
4343 !C
4344 CALL CALCMR2p1 ! WATER
4345 !C
4346 NAI = WAER(1) ! LIQUID CONCENTRATIONS
4347 SO4I = MAX (WAER(2) - WAER(6), ZERO)
4348 NH4I = WAER(3)
4349 NO3I = WAER(4)
4350 CLI = WAER(5)
4351 CAI = WAER(6)
4352 KI = WAER(7)
4353 MGI = WAER(8)
4354 !C
4355 HSO4I = ZERO
4356 NH3AQ = ZERO
4357 NO3AQ = ZERO
4358 CLAQ = ZERO
4359 !C
4360 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
4361 !C
4362 DO 10 I=1,NSWEEP
4363 !C
4364 A7 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
4365 A1 = XK5 *(WATER/GAMA(2))**3.0 ! NA2S04 <==> Na+
4366 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
4367 !C
4368 !C POTASSIUM SULFATE
4369 !C
4370 IF (KI*KI*SO4I .GT. A7) THEN
4371 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT1)
4372 CC = WAER(7)*((WAER(2)-WAER(6)) - ROOT1) + 0.25*WAER(7)*WAER(7)
4373 DD =-0.25*(WAER(7)*WAER(7)*((WAER(2)-WAER(6)) - ROOT1) - A7)
4374 CALL POLY32p1(BB, CC, DD, ROOT7, ISLV)
4375 IF (ISLV.NE.0) ROOT7 = TINY
4376 ROOT7 = MAX (ROOT7, ZERO)
4377 ROOT7 = MIN (ROOT7, WAER(7)/2.0, &
4378 MAX(WAER(2)-WAER(6) - ROOT1, ZERO), CHI7)
4379 PSI7 = CHI7-ROOT7
4380 ENDIF
4381 PSCONV7 = ABS(PSI7-PSI70) .LE. EPS*PSI70
4382 PSI70 = PSI7
4383 !C
4384 !C SODIUM SULFATE
4385 !C
4386 IF (NAI*NAI*SO4I .GT. A1) THEN
4387 BB =-((WAER(2)-WAER(6)) + WAER(1) - ROOT7)
4388 CC = WAER(1)*((WAER(2)-WAER(6)) - ROOT7) + 0.25*WAER(1)*WAER(1)
4389 DD =-0.25*(WAER(1)*WAER(1)*((WAER(2)-WAER(6)) - ROOT7) - A1)
4390 CALL POLY32p1(BB, CC, DD, ROOT1, ISLV)
4391 IF (ISLV.NE.0) ROOT1 = TINY
4392 ROOT1 = MAX (ROOT1, ZERO)
4393 ROOT1 = MIN (ROOT1, WAER(1)/2.0, &
4394 MAX ((WAER(2)-WAER(6)) - ROOT7, ZERO), CHI1)
4395 PSI1 = CHI1-ROOT1
4396 ENDIF
4397 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
4398 PSI1O = PSI1
4399 !C
4400 !C ION CONCENTRATIONS ; CORRECTIONS
4401 !C
4402 KI = MAX (WAER(7) - 2.D0*ROOT7, ZERO)
4403 NAI = MAX (WAER(1) - 2.D0*ROOT1, ZERO)
4404 SO4I = MAX ((WAER(2)-WAER(6)) - ROOT7 - ROOT1, ZERO)
4405 NH4I = WAER(3)
4406 NO3I = WAER(4)
4407 CLI = WAER(5)
4408 CAI = ZERO
4409 MGI = WAER(8)
4410 !C
4411 !C SOLUTION ACIDIC OR BASIC?
4412 !C
4413 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
4414 - 2.D0*CAI - KI - 2.D0*MGI
4415 IF (GG.GT.TINY) THEN ! H+ in excess
4416 BB =-GG
4417 CC =-AKW
4418 DD = BB*BB - 4.D0*CC
4419 HI = 0.5D0*(-BB + SQRT(DD))
4420 OHI= AKW/HI
4421 ELSE ! OH- in excess
4422 BB = GG
4423 CC =-AKW
4424 DD = BB*BB - 4.D0*CC
4425 OHI= 0.5D0*(-BB + SQRT(DD))
4426 HI = AKW/OHI
4427 ENDIF
4428 !C
4429 !C UNDISSOCIATED SPECIES EQUILIBRIA
4430 !C
4431 IF (HI.GT.OHI) THEN
4432 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
4433 !C HI = AKW/OHI
4434 !C HSO4I = ZERO
4435 !C ELSE
4436 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
4437 !C & - KI - 2.D0*MGI, ZERO)
4438 !C GGCL = MAX(GG-GGNO3, ZERO)
4439 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
4440 !C IF (GGNO3.GT.TINY) THEN
4441 !C IF (GGCL.LE.TINY) HI = ZERO
4442 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
4443 !C ENDIF
4444 !C
4445 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
4446 !C
4447 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
4448 else
4449 del= zero
4450 ENDIF
4451 SO4I = SO4I - DEL
4452 HI = HI - DEL
4453 HSO4I = DEL
4454 !C IF (HI.LE.TINY) HI = SQRT(AKW)
4455 OHI = AKW/HI
4456 !C
4457 IF (HI.LE.TINY) THEN
4458 HI = SQRT(AKW)
4459 OHI = AKW/HI
4460 ENDIF
4461 !C
4462 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
4463 !C
4464 MOLAL(1) = HI
4465 MOLAL(2) = NAI
4466 MOLAL(3) = NH4I
4467 MOLAL(4) = CLI
4468 MOLAL(5) = SO4I
4469 MOLAL(6) = HSO4I
4470 MOLAL(7) = NO3I
4471 MOLAL(8) = CAI
4472 MOLAL(9) = KI
4473 MOLAL(10)= MGI
4474 !C
4475 !C *** CALCULATE WATER **************************************************
4476 !C
4477 CALL CALCMR2p1
4478 !C
4479 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
4480 !C
4481 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
4482 CALL CALCACT2p1
4483 ELSE
4484 IF (PSCONV7 .AND. PSCONV1) GOTO 20
4485 ENDIF
4486 10 CONTINUE
4487 !ccc CALL PUSHERR (0002, 'CALCV5') ! WARNING ERROR: NO CONVERGENCE
4488 !C
4489 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
4490 !C
4491 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
4492 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
4493 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
4494 !C
4495 GNH3 = NH4I/HI/A2
4496 GHNO3 = HI*NO3I/A3
4497 GHCL = HI*CLI /A4
4498 !C
4499 GASAQ(1)= NH3AQ
4500 GASAQ(2)= CLAQ
4501 GASAQ(3)= NO3AQ
4502 !C
4503 CNH42S4 = ZERO
4504 CNH4NO3 = ZERO
4505 CNH4CL = ZERO
4506 CNA2SO4 = CHI1 - PSI1
4507 CMGSO4 = ZERO
4508 CK2SO4 = CHI7 - PSI7
4509 CCASO4 = MIN (WAER(6), WAER(2))
4510 !C
4511 RETURN
4512 !C
4513 !C *** END OF SUBROUTINE CALCV5******************************************
4514 !C
4515 END
4517 !C=======================================================================
4518 !C
4519 !C *** ISORROPIA CODE II
4520 !C *** SUBROUTINE CALCV4
4521 !C *** CASE V4
4522 !C
4523 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
4524 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
4525 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
4526 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4, MGSO4
4527 !C 4. Completely dissolved: NH4NO3, NH4CL, (NH4)2SO4
4528 !C
4529 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
4530 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
4531 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
4532 !C
4533 !C=======================================================================
4534 !C
4535 SUBROUTINE CALCV42p1
4536 INCLUDE 'module_isrpia_inc.F'
4537 !C
4538 LOGICAL PSCONV7, PSCONV1
4539 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
4540 !C
4541 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
4542 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
4543 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
4544 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
4545 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
4546 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
4547 !C
4548 !C *** SETUP PARAMETERS ************************************************
4549 !C
4550 FRST =.TRUE.
4551 CALAIN =.TRUE.
4552 CALAOU =.TRUE.
4553 !C
4554 PSCONV7 =.TRUE.
4555 PSCONV1 =.TRUE.
4556 !C
4557 PSI70 =-GREAT ! GREAT = 1.D10
4558 PSI1O =-GREAT
4559 !C
4560 ROOT7 = ZERO
4561 ROOT1 = ZERO
4562 !C
4563 !C *** CALCULATE INITIAL SOLUTION ***************************************
4564 !C
4565 CALL CALCV1A2p1
4566 !C
4567 CHI9 = CCASO4
4568 CHI7 = CK2SO4 ! SALTS
4569 CHI1 = CNA2SO4
4570 CHI8 = CMGSO4
4571 !C
4572 PSI1 = CNA2SO4 ! AMOUNT DISSOLVED
4573 PSI4 = CNH4CL
4574 PSI5 = CNH4NO3
4575 PSI6 = CNH42S4
4576 PSI7 = CK2SO4
4577 PSI8 = CMGSO4
4578 PSI9 = CCASO4
4579 !C
4580 CALL CALCMR2p1 ! WATER
4581 !C
4582 NAI = WAER(1) ! LIQUID CONCENTRATIONS
4583 SO4I = WAER(2)
4584 NH4I = WAER(3)
4585 NO3I = WAER(4)
4586 CLI = WAER(5)
4587 CAI = WAER(6)
4588 KI = WAER(7)
4589 MGI = WAER(8)
4590 !C
4591 HSO4I = ZERO
4592 NH3AQ = ZERO
4593 NO3AQ = ZERO
4594 CLAQ = ZERO
4595 !C
4596 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
4597 !C
4598 DO 10 I=1,NSWEEP
4599 !C
4600 A7 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
4601 A1 = XK5 *(WATER/GAMA(2))**3.0 ! NA2S04 <==> Na+
4602 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
4603 !C
4604 !C POTASSIUM SULFATE
4605 !C
4606 IF (KI*KI*SO4I .GT. A7) THEN
4607 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT1)
4608 CC = WAER(7)*((WAER(2)-WAER(6)) - ROOT1) + 0.25*WAER(7)*WAER(7)
4609 DD =-0.25*(WAER(7)*WAER(7)*((WAER(2)-WAER(6)) - ROOT1) - A7)
4610 CALL POLY32p1(BB, CC, DD, ROOT7, ISLV)
4611 IF (ISLV.NE.0) ROOT7 = TINY
4612 ROOT7 = MAX (ROOT7, ZERO)
4613 ROOT7 = MIN (ROOT7, WAER(7)/2.0, &
4614 MAX((WAER(2)-WAER(6)) - ROOT1, ZERO), CHI7)
4615 PSI7 = CHI7-ROOT7
4616 ENDIF
4617 PSCONV7 = ABS(PSI7-PSI70) .LE. EPS*PSI70
4618 PSI70 = PSI7
4619 !C
4620 !C SODIUM SULFATE
4621 !C
4622 IF (NAI*NAI*SO4I .GT. A1) THEN
4623 BB =-((WAER(2)-WAER(6)) + WAER(1) - ROOT7)
4624 CC = WAER(1)*((WAER(2)-WAER(6)) - ROOT7) + 0.25*WAER(1)*WAER(1)
4625 DD =-0.25*(WAER(1)*WAER(1)*((WAER(2)-WAER(6)) - ROOT7) - A1)
4626 CALL POLY32p1(BB, CC, DD, ROOT1, ISLV)
4627 IF (ISLV.NE.0) ROOT1 = TINY
4628 ROOT1 = MAX (ROOT1, ZERO)
4629 ROOT1 = MIN (ROOT1, WAER(1)/2.0, &
4630 MAX ((WAER(2)-WAER(6)) - ROOT7, ZERO), CHI1)
4631 PSI1 = CHI1-ROOT1
4632 ENDIF
4633 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
4634 PSI1O = PSI1
4635 !C
4636 !C ION CONCENTRATIONS ; CORRECTIONS
4637 !C
4638 KI = MAX (WAER(7) - 2.D0*ROOT7, ZERO)
4639 NAI = MAX (WAER(1) - 2.D0*ROOT1, ZERO)
4640 SO4I = MAX ((WAER(2)-WAER(6)) - ROOT7 - ROOT1, ZERO)
4641 NH4I = WAER(3)
4642 NO3I = WAER(4)
4643 CLI = WAER(5)
4644 CAI = ZERO
4645 MGI = WAER(8)
4646 !C
4647 !C SOLUTION ACIDIC OR BASIC?
4648 !C
4649 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
4650 - 2.D0*CAI - KI - 2.D0*MGI
4651 IF (GG.GT.TINY) THEN ! H+ in excess
4652 BB =-GG
4653 CC =-AKW
4654 DD = BB*BB - 4.D0*CC
4655 HI = 0.5D0*(-BB + SQRT(DD))
4656 OHI= AKW/HI
4657 ELSE ! OH- in excess
4658 BB = GG
4659 CC =-AKW
4660 DD = BB*BB - 4.D0*CC
4661 OHI= 0.5D0*(-BB + SQRT(DD))
4662 HI = AKW/OHI
4663 ENDIF
4664 !C
4665 !C UNDISSOCIATED SPECIES EQUILIBRIA
4666 !C
4667 IF (HI.GT.OHI) THEN
4668 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
4669 !C HI = AKW/OHI
4670 !C HSO4I = ZERO
4671 !C ELSE
4672 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
4673 !C & - KI - 2.D0*MGI, ZERO)
4674 !C GGCL = MAX(GG-GGNO3, ZERO)
4675 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
4676 !C IF (GGNO3.GT.TINY) THEN
4677 !C IF (GGCL.LE.TINY) HI = ZERO
4678 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
4679 !C ENDIF
4680 !C
4681 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
4682 !C
4683 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
4684 else
4685 del= zero
4686 ENDIF
4687 SO4I = SO4I - DEL
4688 HI = HI - DEL
4689 HSO4I = DEL
4690 !C IF (HI.LE.TINY) HI = SQRT(AKW)
4691 OHI = AKW/HI
4692 !C
4693 IF (HI.LE.TINY) THEN
4694 HI = SQRT(AKW)
4695 OHI = AKW/HI
4696 ENDIF
4697 !C
4698 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
4699 !C
4700 MOLAL(1) = HI
4701 MOLAL(2) = NAI
4702 MOLAL(3) = NH4I
4703 MOLAL(4) = CLI
4704 MOLAL(5) = SO4I
4705 MOLAL(6) = HSO4I
4706 MOLAL(7) = NO3I
4707 MOLAL(8) = CAI
4708 MOLAL(9) = KI
4709 MOLAL(10)= MGI
4710 !C
4711 !C *** CALCULATE WATER **************************************************
4712 !C
4713 CALL CALCMR2p1
4714 !C
4715 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
4716 !C
4717 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
4718 CALL CALCACT2p1
4719 ELSE
4720 IF (PSCONV7 .AND. PSCONV1) GOTO 20
4721 ENDIF
4722 10 CONTINUE
4723 !ccc CALL PUSHERR (0002, 'CALCV4') ! WARNING ERROR: NO CONVERGENCE
4724 !C
4725 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
4726 !C
4727 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
4728 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
4729 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
4730 !C
4731 GNH3 = NH4I/HI/A2
4732 GHNO3 = HI*NO3I/A3
4733 GHCL = HI*CLI /A4
4734 !C
4735 GASAQ(1)= NH3AQ
4736 GASAQ(2)= CLAQ
4737 GASAQ(3)= NO3AQ
4738 !C
4739 CNH42S4 = ZERO
4740 CNH4NO3 = ZERO
4741 CNH4CL = ZERO
4742 CNA2SO4 = CHI1 - PSI1
4743 CMGSO4 = ZERO
4744 CK2SO4 = CHI7 - PSI7
4745 CCASO4 = MIN (WAER(6), WAER(2))
4746 !C
4747 RETURN
4748 !C
4749 !C *** END OF SUBROUTINE CALCV4******************************************
4750 !C
4751 END
4752 !C
4753 !C=======================================================================
4754 !C
4755 !C *** ISORROPIA CODE II
4756 !C *** SUBROUTINE CALCV3
4757 !C *** CASE V3
4758 !C
4759 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
4760 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
4761 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
4762 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4, MGSO4, (NH4)2SO4
4763 !C
4764 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
4765 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
4766 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS AND ATHANASIOS NENES
4767 !C
4768 !C=======================================================================
4769 !C
4770 SUBROUTINE CALCV32p1
4771 INCLUDE 'module_isrpia_inc.F'
4772 LOGICAL EXNO, EXCL
4773 EXTERNAL CALCV1A2p1, CALCV42p1
4774 !C
4775 !C *** REGIME DEPENDS ON AMBIENT RELATIVE HUMIDITY & POSSIBLE SPECIES ***
4776 !C
4777 EXNO = WAER(4).GT.TINY
4778 EXCL = WAER(5).GT.TINY
4779 !C
4780 IF (EXNO .OR. EXCL) THEN ! *** NITRATE OR CHLORIDE EXISTS
4781 SCASE = 'V3 ; SUBCASE 1'
4782 CALL CALCV3A2p1
4783 SCASE = 'V3 ; SUBCASE 1'
4784 !C
4785 ELSE ! *** NO CHLORIDE AND NITRATE
4786 IF (RH.LT.DRMO3) THEN
4787 SCASE = 'V3 ; SUBCASE 2'
4788 CALL CALCV1A2p1 ! SOLID
4789 SCASE = 'V3 ; SUBCASE 2'
4790 ELSE
4791 SCASE = 'V3 ; SUBCASE 3' ! MDRH (CaSO4, (NH4)2SO4, MGSO4, NA2SO4, K2SO4)
4792 CALL CALCMDRPII2p1 (RH, DRMO3, DRNH42S4, CALCV1A2p1, CALCV42p1)
4793 SCASE = 'V3 ; SUBCASE 3'
4794 ENDIF
4795 ENDIF
4796 !C
4797 RETURN
4798 !C
4799 !C *** END OF SUBROUTINE CALCV3 ******************************************
4800 !C
4801 END
4802 !C
4803 !C=======================================================================
4804 !C
4805 !C *** ISORROPIA CODE II
4806 !C *** SUBROUTINE CALCV3A
4807 !C *** CASE V3A
4808 !C
4809 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
4810 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
4811 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
4812 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4, MGSO4, (NH4)2SO4
4813 !C 4. Completely dissolved: NH4NO3, NH4CL
4814 !C
4815 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
4816 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
4817 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
4818 !C
4819 !C=======================================================================
4820 !C
4821 SUBROUTINE CALCV3A2p1
4822 INCLUDE 'module_isrpia_inc.F'
4823 !C
4824 LOGICAL PSCONV7, PSCONV1, PSCONV6
4825 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
4826 !C
4827 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
4828 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
4829 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
4830 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
4831 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
4832 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
4833 !C
4834 !C *** SETUP PARAMETERS ************************************************
4835 !C
4836 FRST =.TRUE.
4837 CALAIN =.TRUE.
4838 CALAOU =.TRUE.
4839 !C
4840 PSCONV7 =.TRUE.
4841 PSCONV1 =.TRUE.
4842 PSCONV6 =.TRUE.
4843 !C
4844 PSI70 =-GREAT ! GREAT = 1.D10
4845 PSI1O =-GREAT
4846 PSI60 =-GREAT
4847 !C
4848 ROOT7 = ZERO
4849 ROOT1 = ZERO
4850 ROOT6 = ZERO
4851 !C
4852 !C *** CALCULATE INITIAL SOLUTION ***************************************
4853 !C
4854 CALL CALCV1A2p1
4855 !C
4856 CHI9 = CCASO4
4857 CHI7 = CK2SO4 ! SALTS
4858 CHI1 = CNA2SO4
4859 CHI8 = CMGSO4
4860 CHI6 = CNH42S4
4861 !C
4862 PSI1 = CNA2SO4 ! AMOUNT DISSOLVED
4863 PSI4 = CNH4CL
4864 PSI5 = CNH4NO3
4865 PSI6 = CNH42S4
4866 PSI7 = CK2SO4
4867 PSI8 = CMGSO4
4868 PSI9 = CCASO4
4869 !C
4870 CALL CALCMR2p1 ! WATER
4871 !C
4872 NAI = WAER(1) ! LIQUID CONCENTRATIONS
4873 SO4I = WAER(2)
4874 NH4I = WAER(3)
4875 NO3I = WAER(4)
4876 CLI = WAER(5)
4877 CAI = WAER(6)
4878 KI = WAER(7)
4879 MGI = WAER(8)
4880 !C
4881 HSO4I = ZERO
4882 NH3AQ = ZERO
4883 NO3AQ = ZERO
4884 CLAQ = ZERO
4885 !C
4886 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
4887 !C
4888 DO 10 I=1,NSWEEP
4889 !C
4890 A7 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
4891 A1 = XK5 *(WATER/GAMA(2))**3.0 ! NA2S04 <==> Na+
4892 A6 = XK7 *(WATER/GAMA(4))**3.0 !(NH4)2SO4 <==> NH4+
4893 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
4894 !C
4895 !C POTASSIUM SULFATE
4896 !C
4897 IF (KI*KI*SO4I .GT. A7) THEN
4898 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT1 - ROOT6)
4899 CC = WAER(7)*((WAER(2) - WAER(6)) - ROOT1 - ROOT6) + &
4900 0.25*WAER(7)*WAER(7)
4901 DD =-0.25*(WAER(7)*WAER(7)*((WAER(2)-WAER(6))-ROOT1-ROOT6)-A7)
4902 CALL POLY32p1(BB, CC, DD, ROOT7, ISLV)
4903 IF (ISLV.NE.0) ROOT7 = TINY
4904 ROOT7 = MAX (ROOT7, ZERO)
4905 ROOT7 = MIN (ROOT7, WAER(7)/2.0, &
4906 MAX (WAER(2)-WAER(6)-ROOT1-ROOT6, ZERO), CHI7)
4907 PSI7 = CHI7-ROOT7
4908 ENDIF
4909 PSCONV7 = ABS(PSI7-PSI70) .LE. EPS*PSI70
4910 PSI70 = PSI7
4911 !C
4912 !C SODIUM SULFATE
4913 !C
4914 IF (NAI*NAI*SO4I .GT. A1) THEN
4915 BB =-((WAER(2)-WAER(6)) + WAER(1) - ROOT7 - ROOT6)
4916 CC = WAER(1)*((WAER(2)-WAER(6)) - ROOT7 - ROOT6) + &
4917 0.25*WAER(1)*WAER(1)
4918 DD =-0.25*(WAER(1)*WAER(1)*((WAER(2)-WAER(6))-ROOT7-ROOT6)-A1)
4919 CALL POLY32p1(BB, CC, DD, ROOT1, ISLV)
4920 IF (ISLV.NE.0) ROOT1 = TINY
4921 ROOT1 = MAX (ROOT1, ZERO)
4922 ROOT1 = MIN (ROOT1, WAER(1)/2.0, &
4923 MAX (WAER(2)-WAER(6)-ROOT7-ROOT6, ZERO), CHI1)
4924 PSI1 = CHI1-ROOT1
4925 ENDIF
4926 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
4927 PSI1O = PSI1
4928 !C
4929 !C AMMONIUM SULFATE
4930 !C
4931 IF (NH4I*NH4I*SO4I .GT. A6) THEN
4932 BB =-((WAER(2)-WAER(6)) + WAER(3) - ROOT7 - ROOT1)
4933 CC = WAER(3)*((WAER(2)-WAER(6)) - ROOT7 - ROOT1) + &
4934 0.25*WAER(3)*WAER(3)
4935 DD =-0.25*(WAER(3)*WAER(3)*((WAER(2)-WAER(6))-ROOT7-ROOT1)-A6)
4936 CALL POLY32p1(BB, CC, DD, ROOT6, ISLV)
4937 IF (ISLV.NE.0) ROOT6 = TINY
4938 ROOT6 = MAX (ROOT6, ZERO)
4939 ROOT6 = MIN (ROOT6, WAER(3)/2.0, &
4940 MAX (WAER(2)-WAER(6)-ROOT7-ROOT1, ZERO), CHI6)
4941 PSI6 = CHI6-ROOT6
4942 ENDIF
4943 PSCONV6 = ABS(PSI6-PSI60) .LE. EPS*PSI60
4944 PSI60 = PSI6
4945 !C ION CONCENTRATIONS ; CORRECTIONS
4946 !C
4947 KI = MAX (WAER(7) - 2.D0*ROOT7, ZERO)
4948 NAI = MAX (WAER(1) - 2.D0*ROOT1, ZERO)
4949 SO4I = MAX (WAER(2)-WAER(6) - ROOT7 - ROOT1 - ROOT6, ZERO)
4950 NH4I = MAX (WAER(3) - 2.D0*ROOT6, ZERO)
4951 NO3I = WAER(4)
4952 CLI = WAER(5)
4953 CAI = ZERO
4954 MGI = WAER(8)
4955 !C
4956 !C SOLUTION ACIDIC OR BASIC?
4957 !C
4958 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
4959 - 2.D0*CAI - KI - 2.D0*MGI
4960 IF (GG.GT.TINY) THEN ! H+ in excess
4961 BB =-GG
4962 CC =-AKW
4963 DD = BB*BB - 4.D0*CC
4964 HI = 0.5D0*(-BB + SQRT(DD))
4965 OHI= AKW/HI
4966 ELSE ! OH- in excess
4967 BB = GG
4968 CC =-AKW
4969 DD = BB*BB - 4.D0*CC
4970 OHI= 0.5D0*(-BB + SQRT(DD))
4971 HI = AKW/OHI
4972 ENDIF
4973 !C
4974 !C UNDISSOCIATED SPECIES EQUILIBRIA
4975 !C
4976 IF (HI.GT.OHI) THEN
4977 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
4978 !C HI = AKW/OHI
4979 !C HSO4I = ZERO
4980 !C ELSE
4981 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
4982 !C & - KI - 2.D0*MGI, ZERO)
4983 !C GGCL = MAX(GG-GGNO3, ZERO)
4984 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
4985 !C IF (GGNO3.GT.TINY) THEN
4986 !C IF (GGCL.LE.TINY) HI = ZERO
4987 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
4988 !C ENDIF
4989 !C
4990 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
4991 !C
4992 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
4993 else
4994 del= zero
4995 ENDIF
4996 SO4I = SO4I - DEL
4997 HI = HI - DEL
4998 HSO4I = DEL
4999 !C IF (HI.LE.TINY) HI = SQRT(AKW)
5000 OHI = AKW/HI
5001 !C
5002 IF (HI.LE.TINY) THEN
5003 HI = SQRT(AKW)
5004 OHI = AKW/HI
5005 ENDIF
5006 !C
5007 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
5008 !C
5009 MOLAL(1) = HI
5010 MOLAL(2) = NAI
5011 MOLAL(3) = NH4I
5012 MOLAL(4) = CLI
5013 MOLAL(5) = SO4I
5014 MOLAL(6) = HSO4I
5015 MOLAL(7) = NO3I
5016 MOLAL(8) = CAI
5017 MOLAL(9) = KI
5018 MOLAL(10)= MGI
5019 !C
5020 !C *** CALCULATE WATER **************************************************
5021 !C
5022 CALL CALCMR2p1
5023 !C
5024 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
5025 !C
5026 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
5027 CALL CALCACT2p1
5028 ELSE
5029 IF (PSCONV7 .AND. PSCONV1 .AND. PSCONV6) GOTO 20
5030 ENDIF
5031 10 CONTINUE
5032 !ccc CALL PUSHERR (0002, 'CALCV3') ! WARNING ERROR: NO CONVERGENCE
5033 !C
5034 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
5035 !C
5036 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
5037 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
5038 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
5039 !C
5040 GNH3 = NH4I/HI/A2
5041 GHNO3 = HI*NO3I/A3
5042 GHCL = HI*CLI /A4
5043 !C
5044 GASAQ(1)= NH3AQ
5045 GASAQ(2)= CLAQ
5046 GASAQ(3)= NO3AQ
5047 !C
5048 CNH42S4 = CHI6 - PSI6
5049 CNH4NO3 = ZERO
5050 CNH4CL = ZERO
5051 CNA2SO4 = CHI1 - PSI1
5052 CMGSO4 = ZERO
5053 CK2SO4 = CHI7 - PSI7
5054 CCASO4 = MIN (WAER(6), WAER(2))
5055 !C
5056 RETURN
5057 !C
5058 !C *** END OF SUBROUTINE CALCV3A******************************************
5059 !C
5060 END
5061 !C
5062 !C=======================================================================
5063 !C
5064 !C *** ISORROPIA CODE
5065 !C *** SUBROUTINE CALCV2
5066 !C *** CASE V2
5067 !C
5068 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
5069 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
5070 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
5071 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4, MGSO4, (NH4)2SO4, NH4CL
5072 !C
5073 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
5074 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
5075 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
5076 !C
5077 !C=======================================================================
5078 !C
5079 SUBROUTINE CALCV22p1
5080 INCLUDE 'module_isrpia_inc.F'
5081 LOGICAL EXNO, EXCL
5082 EXTERNAL CALCV1A2p1, CALCV3A2p1, CALCV42p1
5083 !C
5084 !C *** REGIME DEPENDS ON AMBIENT RELATIVE HUMIDITY & POSSIBLE SPECIES ***
5085 !C
5086 EXNO = WAER(4).GT.TINY
5087 EXCL = WAER(5).GT.TINY
5088 !C
5089 IF (EXNO) THEN ! *** NITRATE EXISTS
5090 SCASE = 'V2 ; SUBCASE 1'
5091 CALL CALCV2A2p1
5092 SCASE = 'V2 ; SUBCASE 1'
5093 !C
5094 ELSEIF (.NOT.EXNO .AND. EXCL) THEN ! *** ONLY CHLORIDE EXISTS
5095 IF (RH.LT.DRMO2) THEN
5096 SCASE = 'V2 ; SUBCASE 2'
5097 CALL CALCV1A2p1 ! SOLID
5098 SCASE = 'V2 ; SUBCASE 2'
5099 ELSE
5100 SCASE = 'V2 ; SUBCASE 3' ! MDRH CaSO4, NH4CL, (NH4)2SO4, MGSO4, NA2SO4, K2SO4
5101 CALL CALCMDRPII2p1 (RH, DRMO2, DRNH4CL, CALCV1A2p1, CALCV3A2p1)
5102 SCASE = 'V2 ; SUBCASE 3'
5103 ENDIF
5104 !C
5105 ELSE ! *** NO CHLORIDE AND NITRATE
5106 IF (RH.LT.DRMO3) THEN
5107 SCASE = 'V2 ; SUBCASE 2'
5108 CALL CALCV1A2p1 ! SOLID
5109 SCASE = 'V2 ; SUBCASE 2'
5110 ELSE
5111 SCASE = 'V2 ; SUBCASE 4' ! MDRH CaSO4, (NH4)2SO4, MGSO4, NA2SO4, K2SO4
5112 CALL CALCMDRPII2p1 (RH, DRMO3, DRNH42S4, CALCV1A2p1, CALCV42p1)
5113 SCASE = 'V2 ; SUBCASE 4'
5114 ENDIF
5115 ENDIF
5116 !C
5117 RETURN
5118 !C
5119 !C *** END OF SUBROUTINE CALCV2 ******************************************
5120 !C
5121 END
5122 !C
5123 !C=======================================================================
5124 !C
5125 !C *** ISORROPIA CODE II
5126 !C *** SUBROUTINE CALCV2A
5127 !C *** CASE V2A
5128 !C
5129 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
5130 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
5131 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
5132 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4, MGSO4, (NH4)2SO4, NH4CL
5133 !C 4. Completely dissolved: NH4NO3
5134 !C
5135 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
5136 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
5137 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
5138 !C
5139 !C=======================================================================
5140 !C
5141 SUBROUTINE CALCV2A2p1
5142 INCLUDE 'module_isrpia_inc.F'
5143 !C
5144 LOGICAL PSCONV7, PSCONV1, PSCONV6, PSCONV4
5145 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
5146 !C
5147 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
5148 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
5149 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
5150 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
5151 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
5152 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
5153 !C
5154 !C *** SETUP PARAMETERS ************************************************
5155 !C
5156 FRST =.TRUE.
5157 CALAIN =.TRUE.
5158 CALAOU =.TRUE.
5159 !C
5160 PSCONV7 =.TRUE.
5161 PSCONV1 =.TRUE.
5162 PSCONV6 =.TRUE.
5163 PSCONV4 =.TRUE.
5164 !C
5165 PSI70 =-GREAT ! GREAT = 1.D10
5166 PSI1O =-GREAT
5167 PSI60 =-GREAT
5168 PSI40 =-GREAT
5169 !C
5170 ROOT7 = ZERO
5171 ROOT1 = ZERO
5172 ROOT6 = ZERO
5173 ROOT4 = ZERO
5174 !C
5175 !C *** CALCULATE INITIAL SOLUTION ***************************************
5176 !C
5177 CALL CALCV1A2p1
5178 !C
5179 CHI9 = CCASO4
5180 CHI7 = CK2SO4 ! SALTS
5181 CHI1 = CNA2SO4
5182 CHI8 = CMGSO4
5183 CHI6 = CNH42S4
5184 CHI4 = CNH4CL
5185 !C
5186 PSI1 = CNA2SO4 ! AMOUNT DISSOLVED
5187 PSI4 = CNH4CL
5188 PSI5 = CNH4NO3
5189 PSI6 = CNH42S4
5190 PSI7 = CK2SO4
5191 PSI8 = CMGSO4
5192 PSI9 = CCASO4
5193 !C
5194 CALL CALCMR2p1 ! WATER
5195 !C
5196 NAI = WAER(1) ! LIQUID CONCENTRATIONS
5197 SO4I = MAX (WAER(2) - WAER(6), ZERO)
5198 NH4I = WAER(3)
5199 NO3I = WAER(4)
5200 CLI = WAER(5)
5201 CAI = WAER(6)
5202 KI = WAER(7)
5203 MGI = WAER(8)
5204 !C
5205 HSO4I = ZERO
5206 NH3AQ = ZERO
5207 NO3AQ = ZERO
5208 CLAQ = ZERO
5209 !C
5210 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
5211 !C
5212 DO 10 I=1,NSWEEP
5213 !C
5214 A7 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
5215 A1 = XK5 *(WATER/GAMA(2))**3.0 ! NA2S04 <==> Na+
5216 A6 = XK7 *(WATER/GAMA(4))**3.0 ! (NH4)2SO4 <==> NH4+
5217 A14 = XK14*(WATER/GAMA(6))**2. ! NH4Cl <==> NH4+
5218 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
5219 !C
5220 !C AMMONIUM CHLORIDE
5221 !C
5222 IF (NH4I*CLI .GT. A14) THEN
5223 BB =-(WAER(3) + WAER(5) - 2.D0*ROOT6)
5224 CC = WAER(5)*(WAER(3) - 2.D0*ROOT6) - A14
5225 DD = BB*BB - 4.D0*CC
5226 IF (DD.LT.ZERO) THEN
5227 ROOT4 = ZERO
5228 ELSE
5229 DD = SQRT(DD)
5230 ROOT4A= 0.5D0*(-BB+DD)
5231 ROOT4B= 0.5D0*(-BB-DD)
5232 IF (ZERO.LE.ROOT4A) THEN
5233 ROOT4 = ROOT4A
5234 ELSE
5235 ROOT4 = ROOT4B
5236 ENDIF
5237 ROOT4 = MAX(ROOT4, ZERO)
5238 ROOT4 = MIN(ROOT4, WAER(5), &
5239 MAX (WAER(3) - 2.D0*ROOT6, ZERO), CHI4)
5240 PSI4 = CHI4 - ROOT4
5241 ENDIF
5242 ENDIF
5243 PSCONV4 = ABS(PSI4-PSI40) .LE. EPS*PSI40
5244 PSI40 = PSI4
5245 !C
5246 !C POTASSIUM SULFATE
5247 !C
5248 IF (KI*KI*SO4I .GT. A7) THEN
5249 BB =-((WAER(2) - WAER(6)) + WAER(7) - ROOT1 - ROOT6)
5250 CC = WAER(7)*((WAER(2) - WAER(6)) - ROOT1 - ROOT6) &
5251 + 0.25*WAER(7)*WAER(7)
5252 DD =-0.25*(WAER(7)*WAER(7)*((WAER(2)-WAER(6))-ROOT1-ROOT6)-A7)
5253 CALL POLY32p1(BB, CC, DD, ROOT7, ISLV)
5254 IF (ISLV.NE.0) ROOT7 = TINY
5255 ROOT7 = MAX (ROOT7, ZERO)
5256 ROOT7 = MIN (ROOT7, WAER(7)/2.0, &
5257 MAX (WAER(2)-WAER(6)-ROOT1-ROOT6, ZERO), CHI7)
5258 PSI7 = CHI7-ROOT7
5259 ENDIF
5260 PSCONV7 = ABS(PSI7-PSI70) .LE. EPS*PSI70
5261 PSI70 = PSI7
5262 !C
5263 !C SODIUM SULFATE
5264 !C
5265 IF (NAI*NAI*SO4I .GT. A1) THEN
5266 BB =-((WAER(2) - WAER(6)) + WAER(1) - ROOT7 - ROOT6)
5267 CC = WAER(1)*((WAER(2) - WAER(6)) - ROOT7 - ROOT6) + &
5268 0.25*WAER(1)*WAER(1)
5269 DD =-0.25*(WAER(1)*WAER(1)*((WAER(2)-WAER(6))-ROOT7-ROOT6)-A1)
5270 CALL POLY32p1(BB, CC, DD, ROOT1, ISLV)
5271 IF (ISLV.NE.0) ROOT1 = TINY
5272 ROOT1 = MAX (ROOT1, ZERO)
5273 ROOT1 = MIN (ROOT1, WAER(1)/2.0, &
5274 MAX (WAER(2)-WAER(6)-ROOT7-ROOT6, ZERO), CHI1)
5275 PSI1 = CHI1-ROOT1
5276 ENDIF
5277 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
5278 PSI1O = PSI1
5279 !C
5280 !C AMMONIUM SULFATE
5281 !C
5282 IF (NH4I*NH4I*SO4I .GT. A6) THEN
5283 BB =-((WAER(2)-WAER(6)) + WAER(3) - ROOT7 - ROOT1 - ROOT4)
5284 CC = WAER(3)*((WAER(2)-WAER(6)) - ROOT7 - ROOT1) + 0.25* &
5285 (WAER(3)-ROOT4)**2.0 + ROOT4*(ROOT1+ROOT7-(WAER(2)-WAER(6)))
5286 DD =-0.25*((WAER(3)-ROOT4)**2.0 * &
5287 ((WAER(2)-WAER(6))-ROOT7-ROOT1) - A6)
5288 CALL POLY32p1(BB, CC, DD, ROOT6, ISLV)
5289 IF (ISLV.NE.0) ROOT6 = TINY
5290 ROOT6 = MAX (ROOT6, ZERO)
5291 ROOT6 = MIN (ROOT6, WAER(3)/2.0, &
5292 MAX (WAER(2)-WAER(6) - ROOT7 - ROOT1, ZERO), CHI6)
5293 PSI6 = CHI6-ROOT6
5294 ENDIF
5295 PSCONV6 = ABS(PSI6-PSI60) .LE. EPS*PSI60
5296 PSI60 = PSI6
5297 !C
5298 !C ION CONCENTRATIONS ; CORRECTIONS
5299 !C
5300 KI = MAX (WAER(7) - 2.D0*ROOT7, ZERO)
5301 NAI = MAX (WAER(1) - 2.D0*ROOT1, ZERO)
5302 SO4I = MAX (WAER(2)-WAER(6) - ROOT7 - ROOT1 - ROOT6, ZERO)
5303 NH4I = MAX (WAER(3) - 2.D0*ROOT6, ZERO)
5304 NO3I = WAER(4)
5305 CLI = WAER(5)
5306 CAI = ZERO
5307 MGI = WAER(8)
5308 !C
5309 !C SOLUTION ACIDIC OR BASIC?
5310 !C
5311 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
5312 - 2.D0*CAI - KI - 2.D0*MGI
5313 IF (GG.GT.TINY) THEN ! H+ in excess
5314 BB =-GG
5315 CC =-AKW
5316 DD = BB*BB - 4.D0*CC
5317 HI = 0.5D0*(-BB + SQRT(DD))
5318 OHI= AKW/HI
5319 ELSE ! OH- in excess
5320 BB = GG
5321 CC =-AKW
5322 DD = BB*BB - 4.D0*CC
5323 OHI= 0.5D0*(-BB + SQRT(DD))
5324 HI = AKW/OHI
5325 ENDIF
5326 !C
5327 !C UNDISSOCIATED SPECIES EQUILIBRIA
5328 !C
5329 IF (HI.GT.OHI) THEN
5330 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
5331 !C HI = AKW/OHI
5332 !C HSO4I = ZERO
5333 !C ELSE
5334 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
5335 !C & - KI - 2.D0*MGI, ZERO)
5336 !C GGCL = MAX(GG-GGNO3, ZERO)
5337 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
5338 !C IF (GGNO3.GT.TINY) THEN
5339 !C IF (GGCL.LE.TINY) HI = ZERO
5340 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
5341 !C ENDIF
5342 !C
5343 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
5344 !C
5345 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
5346 else
5347 del= zero
5348 ENDIF
5349 SO4I = SO4I - DEL
5350 HI = HI - DEL
5351 HSO4I = DEL
5352 !C IF (HI.LE.TINY) HI = SQRT(AKW)
5353 OHI = AKW/HI
5354 !C
5355 IF (HI.LE.TINY) THEN
5356 HI = SQRT(AKW)
5357 OHI = AKW/HI
5358 ENDIF
5359 !C
5360 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
5361 !C
5362 MOLAL(1) = HI
5363 MOLAL(2) = NAI
5364 MOLAL(3) = NH4I
5365 MOLAL(4) = CLI
5366 MOLAL(5) = SO4I
5367 MOLAL(6) = HSO4I
5368 MOLAL(7) = NO3I
5369 MOLAL(8) = CAI
5370 MOLAL(9) = KI
5371 MOLAL(10)= MGI
5372 !C
5373 !C *** CALCULATE WATER **************************************************
5374 !C
5375 CALL CALCMR2p1
5376 !C
5377 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
5378 !C
5379 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
5380 CALL CALCACT2p1
5381 ELSE
5382 IF (PSCONV7 .AND. PSCONV1 .AND. PSCONV6 .AND. PSCONV4) GOTO 20
5383 ENDIF
5384 10 CONTINUE
5385 !ccc CALL PUSHERR (0002, 'CALCV2') ! WARNING ERROR: NO CONVERGENCE
5386 !C
5387 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
5388 !C
5389 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
5390 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
5391 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
5392 !C
5393 GNH3 = NH4I/HI/A2
5394 GHNO3 = HI*NO3I/A3
5395 GHCL = HI*CLI /A4
5396 !C
5397 GASAQ(1)= NH3AQ
5398 GASAQ(2)= CLAQ
5399 GASAQ(3)= NO3AQ
5400 !C
5401 CNH42S4 = CHI6 - PSI6
5402 CNH4NO3 = ZERO
5403 CNH4CL = CHI4 - PSI4
5404 CNA2SO4 = CHI1 - PSI1
5405 CMGSO4 = ZERO
5406 CK2SO4 = CHI7 - PSI7
5407 CCASO4 = MIN (WAER(6), WAER(2))
5408 !C
5409 RETURN
5410 !C
5411 !C *** END OF SUBROUTINE CALCV2A******************************************
5412 !C
5413 END
5414 !C
5415 !C=======================================================================
5416 !C
5417 !C *** ISORROPIA CODE II
5418 !C *** SUBROUTINE CALCV1
5419 !C *** CASE V1
5420 !C
5421 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
5422 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
5423 !C 2. SOLID AEROSOL ONLY
5424 !C 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4NO3, NH4Cl, NA2SO4, K2SO4, MGSO4, CASO4
5425 !C
5426 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
5427 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
5428 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
5429 !C
5430 !C=======================================================================
5431 !C
5432 SUBROUTINE CALCV12p1
5433 INCLUDE 'module_isrpia_inc.F'
5434 LOGICAL EXNO, EXCL
5435 EXTERNAL CALCV1A2p1, CALCV2A2p1, CALCV3A2p1, CALCV42p1
5436 !C
5437 !C *** REGIME DEPENDS ON AMBIENT RELATIVE HUMIDITY & POSSIBLE SPECIES ***
5438 !C
5439 EXNO = WAER(4).GT.TINY
5440 EXCL = WAER(5).GT.TINY
5441 !C
5442 IF (EXNO .AND. EXCL) THEN ! *** NITRATE & CHLORIDE EXIST
5443 IF (RH.LT.DRMO1) THEN
5444 SCASE = 'V1 ; SUBCASE 1'
5445 CALL CALCV1A2p1 ! SOLID
5446 SCASE = 'V1 ; SUBCASE 1'
5447 ELSE
5448 SCASE = 'V1 ; SUBCASE 2' ! MDRH (NH4)2SO4, NH4NO3, NH4Cl, NA2SO4, K2SO4, MGSO4, CASO4
5449 CALL CALCMDRPII2p1 (RH, DRMO1, DRNH4NO3, CALCV1A2p1, CALCV2A2p1)
5450 SCASE = 'V1 ; SUBCASE 2'
5451 ENDIF
5452 !C
5453 ELSE IF (EXNO .AND. .NOT.EXCL) THEN ! *** ONLY NITRATE EXISTS
5454 IF (RH.LT.DRMV1) THEN
5455 SCASE = 'V1 ; SUBCASE 1'
5456 CALL CALCV1A2p1 ! SOLID
5457 SCASE = 'V1 ; SUBCASE 1'
5458 ELSE
5459 SCASE = 'V1 ; SUBCASE 3' ! MDRH (NH4)2SO4, NH4NO3, NA2SO4, K2SO4, MGSO4, CASO4
5460 CALL CALCMDRPII2p1 (RH, DRMV1, DRNH4NO3, CALCV1A2p1, CALCV2A2p1)
5461 SCASE = 'V1 ; SUBCASE 3'
5462 ENDIF
5463 !C
5464 ELSE IF (.NOT.EXNO .AND. EXCL) THEN ! *** ONLY CHLORIDE EXISTS
5465 IF (RH.LT.DRMO2) THEN
5466 SCASE = 'V1 ; SUBCASE 1'
5467 CALL CALCV1A2p1 ! SOLID
5468 SCASE = 'V1 ; SUBCASE 1'
5469 ELSE
5470 SCASE = 'V1 ; SUBCASE 4' ! MDRH (NH4)2SO4, NH4Cl, NA2SO4, K2SO4, MGSO4, CASO4
5471 CALL CALCMDRPII2p1 (RH, DRMO2, DRNH4CL, CALCV1A2p1, CALCV3A2p1)
5472 SCASE = 'V1 ; SUBCASE 4'
5473 ENDIF
5474 !C
5475 ELSE ! *** NO CHLORIDE AND NITRATE
5476 IF (RH.LT.DRMO3) THEN
5477 SCASE = 'V1 ; SUBCASE 1'
5478 CALL CALCV1A2p1 ! SOLID
5479 SCASE = 'V1 ; SUBCASE 1'
5480 ELSE
5481 SCASE = 'V1 ; SUBCASE 5' ! MDRH (NH4)2SO4, NA2SO4, K2SO4, MGSO4, CASO4
5482 CALL CALCMDRPII2p1 (RH, DRMO3, DRNH42S4, CALCV1A2p1, CALCV42p1)
5483 SCASE = 'V1 ; SUBCASE 5'
5484 ENDIF
5485 ENDIF
5486 !C
5487 RETURN
5488 !C
5489 !C IF (RH.LT.DRMO1) THEN
5490 !C SCASE = 'V1 ; SUBCASE 1'
5491 !C CALL CALCV1A ! SOLID PHASE ONLY POSSIBLE
5492 !C SCASE = 'V1 ; SUBCASE 1'
5493 !C ELSE
5494 !C SCASE = 'V1 ; SUBCASE 2' ! LIQUID & SOLID PHASE POSSIBLE
5495 !C CALL CALCMDRPII (RH, DRMO1, DRNH4NO3, CALCV1A, CALCV2A)
5496 !C SCASE = 'V1 ; SUBCASE 2'
5497 !C ENDIF
5498 !C
5499 !C RETURN
5500 !C
5501 !C *** END OF SUBROUTINE CALCV1 ******************************************
5502 !C
5503 END
5504 !C
5505 !C=======================================================================
5506 !C
5507 !C *** ISORROPIA CODE II
5508 !C *** SUBROUTINE CALCV1A
5509 !C *** CASE V1A
5510 !C
5511 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
5512 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
5513 !C 2. SOLID AEROSOL ONLY
5514 !C 3. SOLIDS POSSIBLE : (NH4)2SO4, NH4NO3, NH4Cl, NA2SO4, K2SO4, MGSO4, CASO4
5515 !C
5516 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
5517 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
5518 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
5519 !C
5520 !C=======================================================================
5521 !C
5522 SUBROUTINE CALCV1A2p1
5523 INCLUDE 'module_isrpia_inc.F'
5524 !C
5525 !C *** CALCULATE SOLIDS **************************************************
5526 !C
5527 CCASO4 = MIN (WAER(6), WAER(2)) ! CCASO4
5528 SO4FR = MAX (WAER(2) - CCASO4, ZERO)
5529 CAFR = MAX (WAER(6) - CCASO4, ZERO)
5530 CK2SO4 = MIN (0.5D0*WAER(7), SO4FR) ! CK2SO4
5531 FRK = MAX (WAER(7) - 2.D0*CK2SO4, ZERO)
5532 SO4FR = MAX (SO4FR - CK2SO4, ZERO)
5533 CNA2SO4 = MIN (0.5D0*WAER(1), SO4FR) ! CNA2SO4
5534 NAFR = MAX (WAER(1) - 2.D0*CNA2SO4, ZERO)
5535 SO4FR = MAX (SO4FR - CNA2SO4, ZERO)
5536 CMGSO4 = MIN (WAER(8), SO4FR) ! CMGSO4
5537 FRMG = MAX(WAER(8) - CMGSO4, ZERO)
5538 SO4FR = MAX(SO4FR - CMGSO4, ZERO)
5539 CNH42S4 = MAX (MIN (SO4FR , 0.5d0*WAER(3)) , TINY)
5540 FRNH3 = MAX (WAER(3) - 2.D0*CNH42S4, ZERO)
5541 !C
5542 CNH4NO3 = MIN (FRNH3, WAER(4))
5543 !CCC FRNO3 = MAX (WAER(4) - CNH4NO3, ZERO)
5544 FRNH3 = MAX (FRNH3 - CNH4NO3, ZERO)
5545 !C
5546 CNH4CL = MIN (FRNH3, WAER(5))
5547 !CCC FRCL = MAX (WAER(5) - CNH4CL, ZERO)
5548 FRNH3 = MAX (FRNH3 - CNH4CL, ZERO)
5549 !C
5550 !C *** OTHER PHASES ******************************************************
5551 !C
5552 WATER = ZERO
5553 !C
5554 GNH3 = ZERO
5555 GHNO3 = ZERO
5556 GHCL = ZERO
5557 !C
5558 RETURN
5559 !C
5560 !C *** END OF SUBROUTINE CALCV1A *****************************************
5561 !C
5562 END
5563 !C=======================================================================
5564 !C
5565 !C *** ISORROPIA CODE
5566 !C *** SUBROUTINE CALCU8
5567 !C *** CASE U8
5568 !C
5569 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
5570 !C 1. SULFATE POOR (SULRAT > 2.0); CRUSTAL+SODIUM RICH (CRNARAT >= 2.0); CRUSTAL POOR (CRRAT<2)
5571 !C 2. THERE IS ONLY A LIQUID PHASE
5572 !C
5573 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
5574 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
5575 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
5576 !C
5577 !C=======================================================================
5578 !C
5579 SUBROUTINE CALCU82p1
5580 INCLUDE 'module_isrpia_inc.F'
5581 !C
5582 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
5583 !C
5584 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
5585 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
5586 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
5587 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
5588 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
5589 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
5590 !C
5591 !C *** SETUP PARAMETERS ************************************************
5592 !C
5593 CALL CALCU1A2p1
5594 !C
5595 CHI9 = CCASO4 ! SALTS
5596 !C
5597 PSI1 = CNA2SO4
5598 PSI2 = CNANO3
5599 PSI3 = CNACL
5600 PSI4 = CNH4CL
5601 PSI5 = CNH4NO3
5602 PSI7 = CK2SO4
5603 PSI8 = CMGSO4
5604 PSI9 = CCASO4
5605 !C
5606 FRST = .TRUE.
5607 CALAIN = .TRUE.
5608 CALAOU = .TRUE.
5609 !C
5610 !C *** CALCULATE WATER **************************************************
5611 !C
5612 CALL CALCMR2p1
5613 !C
5614 !C *** SETUP LIQUID CONCENTRATIONS **************************************
5615 !C
5616 HSO4I = ZERO
5617 NH3AQ = ZERO
5618 NO3AQ = ZERO
5619 CLAQ = ZERO
5620 !C
5621 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
5622 !C
5623 DO 10 I=1,NSWEEP
5624 !C
5625 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
5626 !C
5627 NAI = WAER(1)
5628 SO4I = MAX(WAER(2) - WAER(6), ZERO)
5629 NH4I = WAER(3)
5630 NO3I = WAER(4)
5631 CLI = WAER(5)
5632 CAI = ZERO
5633 KI = WAER(7)
5634 MGI = WAER(8)
5636 !C
5637 !C SOLUTION ACIDIC OR BASIC?
5638 !C
5639 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
5640 - 2.D0*CAI - KI - 2.D0*MGI
5641 IF (GG.GT.TINY) THEN ! H+ in excess
5642 BB =-GG
5643 CC =-AKW
5644 DD = BB*BB - 4.D0*CC
5645 HI = 0.5D0*(-BB + SQRT(DD))
5646 OHI= AKW/HI
5647 ELSE ! OH- in excess
5648 BB = GG
5649 CC =-AKW
5650 DD = BB*BB - 4.D0*CC
5651 OHI= 0.5D0*(-BB + SQRT(DD))
5652 HI = AKW/OHI
5653 ENDIF
5654 IF (HI.LE.TINY) HI = SQRT(AKW)
5655 !C OHI = AKW/HI
5656 !C
5657 !C UNDISSOCIATED SPECIES EQUILIBRIA
5658 !C
5659 IF (HI.GT.OHI) THEN
5660 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
5661 !C HI = AKW/OHI
5662 !C HSO4I = ZERO
5663 !C ELSE
5664 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
5665 !C & - KI - 2.D0*MGI, ZERO)
5666 !C GGCL = MAX(GG-GGNO3, ZERO)
5667 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
5668 !C IF (GGNO3.GT.TINY) THEN
5669 !C IF (GGCL.LE.TINY) HI = ZERO
5670 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
5671 !C ENDIF
5672 !C
5673 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
5674 !C
5675 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
5676 else
5677 del= zero
5678 ENDIF
5679 SO4I = SO4I - DEL
5680 HI = HI - DEL
5681 HSO4I = DEL
5682 !C IF (HI.LE.TINY) HI = SQRT(AKW)
5683 OHI = AKW/HI
5684 !C
5685 IF (HI.LE.TINY) THEN
5686 HI = SQRT(AKW)
5687 OHI = AKW/HI
5688 ENDIF
5689 !C
5690 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
5691 !C
5692 MOLAL(1) = HI
5693 MOLAL(2) = NAI
5694 MOLAL(3) = NH4I
5695 MOLAL(4) = CLI
5696 MOLAL(5) = SO4I
5697 MOLAL(6) = HSO4I
5698 MOLAL(7) = NO3I
5699 MOLAL(8) = CAI
5700 MOLAL(9) = KI
5701 MOLAL(10)= MGI
5702 !C
5703 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
5704 !C
5705 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
5706 CALL CALCACT2p1
5707 ELSE
5708 GOTO 20
5709 ENDIF
5710 10 CONTINUE
5711 !ccc CALL PUSHERR (0002, 'CALCU8') ! WARNING ERROR: NO CONVERGENCE
5712 !C
5713 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
5714 !C
5715 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
5716 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
5717 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
5718 !C
5719 GNH3 = NH4I/HI/A2
5720 GHNO3 = HI*NO3I/A3
5721 GHCL = HI*CLI /A4
5722 !C
5723 GASAQ(1) = NH3AQ
5724 GASAQ(2) = CLAQ
5725 GASAQ(3) = NO3AQ
5726 !C
5727 CNH42S4 = ZERO
5728 CNH4NO3 = ZERO
5729 CNH4CL = ZERO
5730 CNACL = ZERO
5731 CNANO3 = ZERO
5732 CNA2SO4 = ZERO
5733 CMGSO4 = ZERO
5734 CK2SO4 = ZERO
5735 CCASO4 = MIN (WAER(6), WAER(2))
5736 !C
5737 RETURN
5738 !C
5739 !C *** END OF SUBROUTINE CALCU8 ******************************************
5740 !C
5741 END
5742 !C
5743 !C=======================================================================
5744 !C
5745 !C *** ISORROPIA CODE II
5746 !C *** SUBROUTINE CALCU7
5747 !C *** CASE U7
5748 !C
5749 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
5750 !C 1. SULFATE POOR (SO4RAT > 2.0), CRUSTAL+SODIUM RICH (CRNARAT >= 2.0); CRUSTAL POOR (CRRAT<2)
5751 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
5752 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4
5753 !C 4. Completely dissolved: NH4NO3, NH4CL, NANO3, NACL, MGSO4, NA2SO4
5754 !C
5755 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
5756 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
5757 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
5758 !C
5759 !C=======================================================================
5760 !C
5761 SUBROUTINE CALCU72p1
5762 INCLUDE 'module_isrpia_inc.F'
5763 !C
5764 LOGICAL PSCONV7
5765 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
5766 !C
5767 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
5768 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
5769 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
5770 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
5771 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
5772 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
5773 !C
5774 !C *** SETUP PARAMETERS ************************************************
5775 !C
5776 FRST =.TRUE.
5777 CALAIN =.TRUE.
5778 CALAOU =.TRUE.
5779 !C
5780 PSCONV7 =.TRUE.
5781 PSI70 =-GREAT ! GREAT = 1.D10
5782 ROOT7 = ZERO
5783 !C
5784 !C *** CALCULATE INITIAL SOLUTION ***************************************
5785 !C
5786 CALL CALCU1A2p1
5787 !C
5788 CHI7 = CK2SO4 ! SALTS
5789 CHI9 = CCASO4
5790 !C
5791 PSI1 = CNA2SO4
5792 PSI2 = CNANO3
5793 PSI3 = CNACL
5794 PSI4 = CNH4CL
5795 PSI5 = CNH4NO3
5796 PSI7 = CK2SO4
5797 PSI8 = CMGSO4
5798 PSI9 = CCASO4
5799 !C
5800 !C
5801 CALL CALCMR2p1 ! WATER
5802 !C
5803 NAI = WAER(1) ! LIQUID CONCENTRATIONS
5804 SO4I = MAX (WAER(2) - WAER(6), ZERO)
5805 NH4I = WAER(3)
5806 NO3I = WAER(4)
5807 CLI = WAER(5)
5808 CAI = WAER(6)
5809 KI = WAER(7)
5810 MGI = WAER(8)
5811 !C
5812 HSO4I = ZERO
5813 NH3AQ = ZERO
5814 NO3AQ = ZERO
5815 CLAQ = ZERO
5816 !C
5817 MOLAL(1) = ZERO
5818 MOLAL(2) = NAI
5819 MOLAL(3) = NH4I
5820 MOLAL(4) = CLI
5821 MOLAL(5) = SO4I
5822 MOLAL(6) = HSO4I
5823 MOLAL(7) = NO3I
5824 MOLAL(8) = CAI
5825 MOLAL(9) = KI
5826 MOLAL(10)= MGI
5827 !C
5828 CALL CALCACT2p1 ! CALCULATE ACTIVITY COEFFICIENTS
5829 !C
5830 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
5831 !C
5832 DO 10 I=1,NSWEEP
5833 !C
5834 A7 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
5835 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
5836 !C
5837 !C POTASSIUM SULFATE
5838 !C
5839 IF (KI*KI*SO4I .GT. A7) THEN
5840 BB =-((WAER(2)-WAER(6)) + WAER(7))
5841 CC = WAER(7)*(WAER(2)-WAER(6)) + 0.25D0*WAER(7)*WAER(7)
5842 DD =-0.25*(WAER(7)*WAER(7)*(WAER(2)-WAER(6)) - A7)
5843 CALL POLY32p1(BB, CC, DD, ROOT7, ISLV)
5844 IF (ISLV.NE.0) ROOT7 = TINY
5845 ROOT7 = MAX (ROOT7, ZERO)
5846 ROOT7 = MIN (ROOT7,WAER(7)/2.0,MAX(WAER(2)-WAER(6),ZERO),CHI7)
5847 PSI7 = CHI7-ROOT7
5848 ENDIF
5849 PSCONV7 = ABS(PSI7-PSI70) .LE. EPS*PSI70
5850 PSI70 = PSI7
5851 !C
5852 !C ION CONCENTRATIONS ; CORRECTIONS
5853 !C
5854 KI = MAX (WAER(7) - 2.D0*ROOT7, ZERO)
5855 SO4I = MAX (WAER(2) - WAER(6) - ROOT7, ZERO)
5856 NH4I = WAER(3)
5857 NO3I = WAER(4)
5858 CLI = WAER(5)
5859 CAI = ZERO
5860 NAI = WAER(1)
5861 MGI = WAER(8)
5862 !C
5863 !C SOLUTION ACIDIC OR BASIC?
5864 !C
5865 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
5866 - 2.D0*CAI - KI - 2.D0*MGI
5867 IF (GG.GT.TINY) THEN ! H+ in excess
5868 BB =-GG
5869 CC =-AKW
5870 DD = BB*BB - 4.D0*CC
5871 HI = 0.5D0*(-BB + SQRT(DD))
5872 OHI= AKW/HI
5873 ELSE ! OH- in excess
5874 BB = GG
5875 CC =-AKW
5876 DD = BB*BB - 4.D0*CC
5877 OHI= 0.5D0*(-BB + SQRT(DD))
5878 HI = AKW/OHI
5879 ENDIF
5880 !C IF (HI.LE.TINY) HI = SQRT(AKW)
5881 !C OHI = AKW/HI
5882 !C
5883 !C UNDISSOCIATED SPECIES EQUILIBRIA
5884 !C
5885 IF (HI.GT.OHI) THEN
5886 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
5887 !C HI = AKW/OHI
5888 !C HSO4I = ZERO
5889 !C ELSE
5890 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
5891 !C & - KI - 2.D0*MGI, ZERO)
5892 !C GGCL = MAX(GG-GGNO3, ZERO)
5893 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
5894 !C IF (GGNO3.GT.TINY) THEN
5895 !C IF (GGCL.LE.TINY) HI = ZERO
5896 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
5897 !C ENDIF
5898 !C
5899 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
5900 !C
5901 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
5902 else
5903 del= zero
5904 ENDIF
5905 SO4I = SO4I - DEL
5906 HI = HI - DEL
5907 HSO4I = DEL
5908 !C IF (HI.LE.TINY) HI = SQRT(AKW)
5909 OHI = AKW/HI
5910 !C
5911 IF (HI.LE.TINY) THEN
5912 HI = SQRT(AKW)
5913 OHI = AKW/HI
5914 ENDIF
5915 !C
5916 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
5917 !C
5918 MOLAL(1) = HI
5919 MOLAL(2) = NAI
5920 MOLAL(3) = NH4I
5921 MOLAL(4) = CLI
5922 MOLAL(5) = SO4I
5923 MOLAL(6) = HSO4I
5924 MOLAL(7) = NO3I
5925 MOLAL(8) = CAI
5926 MOLAL(9) = KI
5927 MOLAL(10)= MGI
5928 !C
5929 !C *** CALCULATE WATER **************************************************
5930 !C
5931 CALL CALCMR2p1
5932 !C
5933 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
5934 !C
5935 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
5936 CALL CALCACT2p1
5937 ELSE
5938 IF (PSCONV7) GOTO 20
5939 ENDIF
5940 10 CONTINUE
5941 !ccc CALL PUSHERR (0002, 'CALCU7') ! WARNING ERROR: NO CONVERGENCE
5942 !C
5943 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
5944 !C
5945 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
5946 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
5947 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
5948 !C
5949 GNH3 = NH4I/HI/A2
5950 GHNO3 = HI*NO3I/A3
5951 GHCL = HI*CLI /A4
5952 !C
5953 GASAQ(1)= NH3AQ
5954 GASAQ(2)= CLAQ
5955 GASAQ(3)= NO3AQ
5956 !C
5957 CNH42S4 = ZERO
5958 CNH4NO3 = ZERO
5959 CNH4CL = ZERO
5960 CNACL = ZERO
5961 CNANO3 = ZERO
5962 CNA2SO4 = ZERO
5963 CMGSO4 = ZERO
5964 CK2SO4 = CHI7 - PSI7
5965 CCASO4 = MIN (WAER(6), WAER(2))
5966 !C
5967 RETURN
5968 !C
5969 !C *** END OF SUBROUTINE CALCU7 ******************************************
5970 !C
5971 END
5972 !C=======================================================================
5973 !C
5974 !C *** ISORROPIA CODE II
5975 !C *** SUBROUTINE CALCU6
5976 !C *** CASE U6
5977 !C
5978 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
5979 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
5980 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
5981 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4
5982 !C 4. Completely dissolved: NH4NO3, NH4CL, NANO3, NACL, MGSO4
5983 !C
5984 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
5985 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
5986 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
5987 !C
5988 !C=======================================================================
5989 !C
5990 SUBROUTINE CALCU62p1
5991 INCLUDE 'module_isrpia_inc.F'
5992 !C
5993 LOGICAL PSCONV7, PSCONV1
5994 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
5995 !C
5996 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
5997 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
5998 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
5999 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
6000 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
6001 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
6002 !C
6003 !C *** SETUP PARAMETERS ************************************************
6004 !C
6005 FRST =.TRUE.
6006 CALAIN =.TRUE.
6007 CALAOU =.TRUE.
6008 !C
6009 PSCONV7 =.TRUE.
6010 PSCONV1 =.TRUE.
6011 !C
6012 PSI70 =-GREAT ! GREAT = 1.D10
6013 PSI1O =-GREAT
6014 !C
6015 ROOT7 = ZERO
6016 ROOT1 = ZERO
6017 !C
6018 !C *** CALCULATE INITIAL SOLUTION ***************************************
6019 !C
6020 CALL CALCU1A2p1
6021 !C
6022 CHI1 = CNA2SO4 ! SALTS
6023 CHI7 = CK2SO4
6024 CHI9 = CCASO4
6025 !C
6026 PSI1 = CNA2SO4
6027 PSI2 = CNANO3
6028 PSI3 = CNACL
6029 PSI4 = CNH4CL
6030 PSI5 = CNH4NO3
6031 PSI7 = CK2SO4
6032 PSI8 = CMGSO4
6033 PSI9 = CCASO4
6034 !C
6035 CALL CALCMR2p1 ! WATER
6036 !C
6037 NAI = WAER(1) ! LIQUID CONCENTRATIONS
6038 SO4I = MAX (WAER(2) - WAER(6), ZERO)
6039 NH4I = WAER(3)
6040 NO3I = WAER(4)
6041 CLI = WAER(5)
6042 CAI = WAER(6)
6043 KI = WAER(7)
6044 MGI = WAER(8)
6045 !C
6046 HSO4I = ZERO
6047 NH3AQ = ZERO
6048 NO3AQ = ZERO
6049 CLAQ = ZERO
6050 !C
6051 MOLAL(1) = ZERO
6052 MOLAL(2) = NAI
6053 MOLAL(3) = NH4I
6054 MOLAL(4) = CLI
6055 MOLAL(5) = SO4I
6056 MOLAL(6) = HSO4I
6057 MOLAL(7) = NO3I
6058 MOLAL(8) = CAI
6059 MOLAL(9) = KI
6060 MOLAL(10)= MGI
6061 !C
6062 CALL CALCACT2p1 ! CALCULATE ACTIVITY COEFFICIENTS
6063 !C
6064 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
6065 !C
6066 DO 10 I=1,NSWEEP
6067 !C
6068 A7 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
6069 A1 = XK5 *(WATER/GAMA(2))**3.0 ! NA2S04 <==> Na+
6070 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
6071 !C
6072 !C POTASSIUM SULFATE
6073 !C
6074 IF (KI*KI*SO4I .GT. A7) THEN
6075 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT1)
6076 CC = WAER(7)*((WAER(2)-WAER(6)) - ROOT1) + 0.25*WAER(7)*WAER(7)
6077 DD =-0.25*(WAER(7)*WAER(7)*((WAER(2)-WAER(6)) - ROOT1) - A7)
6078 CALL POLY32p1(BB, CC, DD, ROOT7, ISLV)
6079 IF (ISLV.NE.0) ROOT7 = TINY
6080 ROOT7 = MAX (ROOT7, ZERO)
6081 ROOT7 = MIN (ROOT7, WAER(7)/2.0, &
6082 MAX((WAER(2)-WAER(6)) - ROOT1,ZERO), CHI7)
6083 PSI7 = CHI7-ROOT7
6085 ENDIF
6086 PSCONV7 = ABS(PSI7-PSI70) .LE. EPS*PSI70
6087 PSI70 = PSI7
6088 !C
6089 !C SODIUM SULFATE
6090 !C
6091 IF (NAI*NAI*SO4I .GT. A1) THEN
6092 BB =-((WAER(2)-WAER(6)) + WAER(1) - ROOT7)
6093 CC = WAER(1)*((WAER(2)-WAER(6)) - ROOT7) + 0.25*WAER(1)*WAER(1)
6094 DD =-0.25*(WAER(1)*WAER(1)*((WAER(2)-WAER(6)) - ROOT7) - A1)
6095 CALL POLY32p1(BB, CC, DD, ROOT1, ISLV)
6096 IF (ISLV.NE.0) ROOT1 = TINY
6097 ROOT1 = MAX (ROOT1, ZERO)
6098 ROOT1 = MIN (ROOT1, WAER(1)/2.0, &
6099 MAX((WAER(2)-WAER(6)) - ROOT7, ZERO) ,CHI1)
6100 PSI1 = CHI1-ROOT1
6101 ENDIF
6102 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
6103 PSI1O = PSI1
6104 !C
6105 !C ION CONCENTRATIONS ; CORRECTIONS
6106 !C
6107 KI = MAX (WAER(7) - 2.D0*ROOT7, ZERO)
6108 NAI = MAX (WAER(1) - 2.D0*ROOT1, ZERO)
6109 SO4I = MAX (WAER(2) - WAER(6) - ROOT7 - ROOT1, ZERO)
6110 NH4I = WAER(3)
6111 NO3I = WAER(4)
6112 CLI = WAER(5)
6113 CAI = ZERO
6114 MGI = WAER(8)
6115 !C
6116 !C SOLUTION ACIDIC OR BASIC?
6117 !C
6118 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
6119 - 2.D0*CAI - KI - 2.D0*MGI
6120 IF (GG.GT.TINY) THEN ! H+ in excess
6121 BB =-GG
6122 CC =-AKW
6123 DD = BB*BB - 4.D0*CC
6124 HI = 0.5D0*(-BB + SQRT(DD))
6125 OHI= AKW/HI
6126 ELSE ! OH- in excess
6127 BB = GG
6128 CC =-AKW
6129 DD = BB*BB - 4.D0*CC
6130 OHI= 0.5D0*(-BB + SQRT(DD))
6131 HI = AKW/OHI
6132 ENDIF
6133 !C IF (HI.LE.TINY) HI = SQRT(AKW)
6134 !C OHI = AKW/HI
6135 !C
6136 !C UNDISSOCIATED SPECIES EQUILIBRIA
6137 !C
6138 IF (HI.GT.OHI) THEN
6139 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
6140 !C HI = AKW/OHI
6141 !C HSO4I = ZERO
6142 !C ELSE
6143 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
6144 !C & - KI - 2.D0*MGI, ZERO)
6145 !C GGCL = MAX(GG-GGNO3, ZERO)
6146 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
6147 !C IF (GGNO3.GT.TINY) THEN
6148 !C IF (GGCL.LE.TINY) HI = ZERO
6149 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
6150 !C ENDIF
6151 !C
6152 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
6153 !C
6154 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
6155 else
6156 del= zero
6157 ENDIF
6158 SO4I = SO4I - DEL
6159 HI = HI - DEL
6160 HSO4I = DEL
6161 !C IF (HI.LE.TINY) HI = SQRT(AKW)
6162 OHI = AKW/HI
6163 !C
6164 IF (HI.LE.TINY) THEN
6165 HI = SQRT(AKW)
6166 OHI = AKW/HI
6167 ENDIF
6168 !C
6169 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
6170 !C
6171 MOLAL(1) = HI
6172 MOLAL(2) = NAI
6173 MOLAL(3) = NH4I
6174 MOLAL(4) = CLI
6175 MOLAL(5) = SO4I
6176 MOLAL(6) = HSO4I
6177 MOLAL(7) = NO3I
6178 MOLAL(8) = CAI
6179 MOLAL(9) = KI
6180 MOLAL(10)= MGI
6181 !C
6182 !C *** CALCULATE WATER **************************************************
6183 !C
6184 CALL CALCMR2p1
6185 !C
6186 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
6187 !C
6188 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
6189 CALL CALCACT2p1
6190 ELSE
6191 IF (PSCONV7 .AND. PSCONV1) GOTO 20
6192 ENDIF
6193 10 CONTINUE
6194 !ccc CALL PUSHERR (0002, 'CALCU6') ! WARNING ERROR: NO CONVERGENCE
6195 !C
6196 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
6197 !C
6198 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
6199 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
6200 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
6201 !C
6202 GNH3 = NH4I/HI/A2
6203 GHNO3 = HI*NO3I/A3
6204 GHCL = HI*CLI /A4
6205 !C
6206 GASAQ(1)= NH3AQ
6207 GASAQ(2)= CLAQ
6208 GASAQ(3)= NO3AQ
6209 !C
6210 CNH42S4 = ZERO
6211 CNH4NO3 = ZERO
6212 CNH4CL = ZERO
6213 CNACL = ZERO
6214 CNANO3 = ZERO
6215 CNA2SO4 = CHI1 - PSI1
6216 CMGSO4 = ZERO
6217 CK2SO4 = CHI7 - PSI7
6218 CCASO4 = MIN (WAER(6), WAER(2))
6219 !C
6220 RETURN
6221 !C
6222 !C *** END OF SUBROUTINE CALCU6******************************************
6223 !C
6224 END
6225 !C=======================================================================
6226 !C
6227 !C *** ISORROPIA CODE II
6228 !C *** SUBROUTINE CALCU5
6229 !C *** CASE U5
6230 !C
6231 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
6232 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
6233 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
6234 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4, MGSO4
6235 !C 4. Completely dissolved: NH4NO3, NH4CL, NANO3, NACL
6236 !C
6237 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
6238 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
6239 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
6240 !C
6241 !C=======================================================================
6242 !C
6243 SUBROUTINE CALCU52p1
6244 INCLUDE 'module_isrpia_inc.F'
6245 !C
6246 LOGICAL PSCONV7, PSCONV1
6247 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
6248 !C
6249 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
6250 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
6251 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
6252 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
6253 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
6254 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
6255 !C
6256 !C *** SETUP PARAMETERS ************************************************
6257 !C
6258 FRST =.TRUE.
6259 CALAIN =.TRUE.
6260 CALAOU =.TRUE.
6261 !C
6262 PSCONV7 =.TRUE.
6263 PSCONV1 =.TRUE.
6264 !C
6265 PSI70 =-GREAT ! GREAT = 1.D10
6266 PSI1O =-GREAT
6267 !C
6268 ROOT7 = ZERO
6269 ROOT1 = ZERO
6270 !C
6271 !C *** CALCULATE INITIAL SOLUTION ***************************************
6272 !C
6273 CALL CALCU1A2p1
6274 !C
6275 CHI1 = CNA2SO4 ! SALTS
6276 CHI7 = CK2SO4
6277 CHI8 = CMGSO4
6278 CHI9 = CCASO4
6279 !C
6280 PSI1 = CNA2SO4
6281 PSI2 = CNANO3
6282 PSI3 = CNACL
6283 PSI4 = CNH4CL
6284 PSI5 = CNH4NO3
6285 PSI7 = CK2SO4
6286 PSI8 = CMGSO4
6287 PSI9 = CCASO4
6288 !C
6289 CALL CALCMR2p1 ! WATER
6290 !C
6291 NAI = WAER(1) ! LIQUID CONCENTRATIONS
6292 SO4I = MAX (WAER(2) - WAER(6), ZERO)
6293 NH4I = WAER(3)
6294 NO3I = WAER(4)
6295 CLI = WAER(5)
6296 CAI = WAER(6)
6297 KI = WAER(7)
6298 MGI = WAER(8)
6299 !C
6300 HSO4I = ZERO
6301 NH3AQ = ZERO
6302 NO3AQ = ZERO
6303 CLAQ = ZERO
6304 !C
6305 MOLAL(1) = ZERO
6306 MOLAL(2) = NAI
6307 MOLAL(3) = NH4I
6308 MOLAL(4) = CLI
6309 MOLAL(5) = SO4I
6310 MOLAL(6) = HSO4I
6311 MOLAL(7) = NO3I
6312 MOLAL(8) = CAI
6313 MOLAL(9) = KI
6314 MOLAL(10)= MGI
6315 !C
6316 CALL CALCACT2p1 ! CALCULATE ACTIVITY COEFFICIENTS
6317 !C
6318 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
6319 !C
6320 DO 10 I=1,NSWEEP
6321 A7 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
6322 A1 = XK5 *(WATER/GAMA(2))**3.0 ! NA2S04 <==> Na+
6323 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
6324 !C
6325 !C POTASSIUM SULFATE
6326 !C
6327 IF (KI*KI*SO4I .GT. A7) THEN
6328 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT1)
6329 CC = WAER(7)*((WAER(2)-WAER(6)) - ROOT1) + 0.25*WAER(7)*WAER(7)
6330 DD =-0.25*(WAER(7)*WAER(7)*((WAER(2)-WAER(6)) - ROOT1) - A7)
6331 CALL POLY32p1(BB, CC, DD, ROOT7, ISLV)
6332 IF (ISLV.NE.0) ROOT7 = TINY
6333 ROOT7 = MAX (ROOT7, ZERO)
6334 ROOT7 = MIN (ROOT7, WAER(7)/2.0, &
6335 MAX(WAER(2)-WAER(6)-ROOT1, ZERO),CHI7)
6336 PSI7 = CHI7-ROOT7
6337 ENDIF
6338 PSCONV7 = ABS(PSI7-PSI70) .LE. EPS*PSI70
6339 PSI70 = PSI7
6340 !C
6341 !C SODIUM SULFATE
6342 !C
6343 IF (NAI*NAI*SO4I .GT. A1) THEN
6344 BB =-((WAER(2)-WAER(6)) + WAER(1) - ROOT7)
6345 CC = WAER(1)*((WAER(2)-WAER(6)) - ROOT7) + 0.25*WAER(1)*WAER(1)
6346 DD =-0.25*(WAER(1)*WAER(1)*((WAER(2)-WAER(6)) - ROOT7) - A1)
6347 CALL POLY32p1(BB, CC, DD, ROOT1, ISLV)
6348 IF (ISLV.NE.0) ROOT1 = TINY
6349 ROOT1 = MAX (ROOT1, ZERO)
6350 ROOT1 = MIN (ROOT1, WAER(1)/2.0, &
6351 MAX(WAER(2)-WAER(6)-ROOT7, ZERO),CHI1)
6352 PSI1 = CHI1-ROOT1
6353 ENDIF
6354 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
6355 PSI1O = PSI1
6356 !C
6357 !C ION CONCENTRATIONS ; CORRECTIONS
6358 !C
6359 KI = MAX (WAER(7) - 2.D0*ROOT7, ZERO)
6360 NAI = MAX (WAER(1) - 2.D0*ROOT1, ZERO)
6361 SO4I = MAX (WAER(2)-WAER(6) - ROOT7 - ROOT1, ZERO)
6362 NH4I = WAER(3)
6363 NO3I = WAER(4)
6364 CLI = WAER(5)
6365 CAI = ZERO
6366 MGI = WAER(8)
6367 !C
6368 !C SOLUTION ACIDIC OR BASIC?
6369 !C
6370 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
6371 - 2.D0*CAI - KI - 2.D0*MGI
6372 IF (GG.GT.TINY) THEN ! H+ in excess
6373 BB =-GG
6374 CC =-AKW
6375 DD = BB*BB - 4.D0*CC
6376 HI = 0.5D0*(-BB + SQRT(DD))
6377 OHI= AKW/HI
6378 ELSE ! OH- in excess
6379 BB = GG
6380 CC =-AKW
6381 DD = BB*BB - 4.D0*CC
6382 OHI= 0.5D0*(-BB + SQRT(DD))
6383 HI = AKW/OHI
6384 ENDIF
6385 !C IF (HI.LE.TINY) HI = SQRT(AKW)
6386 !C OHI = AKW/HI
6387 !C
6388 !C UNDISSOCIATED SPECIES EQUILIBRIA
6389 !C
6390 IF (HI.GT.OHI) THEN
6391 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
6392 !C HI = AKW/OHI
6393 !C HSO4I = ZERO
6394 !C ELSE
6395 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
6396 !C & - KI - 2.D0*MGI, ZERO)
6397 !C GGCL = MAX(GG-GGNO3, ZERO)
6398 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
6399 !C IF (GGNO3.GT.TINY) THEN
6400 !C IF (GGCL.LE.TINY) HI = ZERO
6401 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
6402 !C ENDIF
6403 !C
6404 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
6405 !C
6406 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
6407 else
6408 del= zero
6409 ENDIF
6410 SO4I = SO4I - DEL
6411 HI = HI - DEL
6412 HSO4I = DEL
6413 !C IF (HI.LE.TINY) HI = SQRT(AKW)
6414 OHI = AKW/HI
6415 !C
6416 IF (HI.LE.TINY) THEN
6417 HI = SQRT(AKW)
6418 OHI = AKW/HI
6419 ENDIF
6420 !C
6421 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
6422 !C
6423 MOLAL(1) = HI
6424 MOLAL(2) = NAI
6425 MOLAL(3) = NH4I
6426 MOLAL(4) = CLI
6427 MOLAL(5) = SO4I
6428 MOLAL(6) = HSO4I
6429 MOLAL(7) = NO3I
6430 MOLAL(8) = CAI
6431 MOLAL(9) = KI
6432 MOLAL(10)= MGI
6433 !C
6434 !C *** CALCULATE WATER **************************************************
6435 !C
6436 CALL CALCMR2p1
6437 !C
6438 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
6439 !C
6440 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
6441 CALL CALCACT2p1
6442 ELSE
6443 IF (PSCONV7 .AND. PSCONV1) GOTO 20
6444 ENDIF
6445 10 CONTINUE
6446 !ccc CALL PUSHERR (0002, 'CALCU5') ! WARNING ERROR: NO CONVERGENCE
6447 !C
6448 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
6449 !C
6450 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
6451 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
6452 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
6453 !C
6454 GNH3 = NH4I/HI/A2
6455 GHNO3 = HI*NO3I/A3
6456 GHCL = HI*CLI /A4
6457 !C
6458 GASAQ(1)= NH3AQ
6459 GASAQ(2)= CLAQ
6460 GASAQ(3)= NO3AQ
6461 !C
6462 CNH42S4 = ZERO
6463 CNH4NO3 = ZERO
6464 CNH4CL = ZERO
6465 CNACL = ZERO
6466 CNANO3 = ZERO
6467 CNA2SO4 = CHI1 - PSI1
6468 CMGSO4 = ZERO
6469 CK2SO4 = CHI7 - PSI7
6470 CCASO4 = MIN (WAER(6), WAER(2))
6471 !C
6472 RETURN
6473 !C
6474 !C *** END OF SUBROUTINE CALCU5******************************************
6475 !C
6476 END
6477 !C
6478 !C=======================================================================
6479 !C
6480 !C *** ISORROPIA CODE II
6481 !C *** SUBROUTINE CALCU4
6482 !C *** CASE U4
6483 !C
6484 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
6485 !C 1. SULFATE POOR (SO4RAT > 2.0), (DUST + SODIUM) RICH: R(Cr+Na)>2; DUST POOR: Rcr<2.
6486 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
6487 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4, MGSO4, NH4CL
6488 !C
6489 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
6490 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
6491 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
6492 !C
6493 !C=======================================================================
6494 !C
6495 SUBROUTINE CALCU42p1
6496 INCLUDE 'module_isrpia_inc.F'
6497 LOGICAL EXAN, EXAC, EXSN, EXSC
6498 EXTERNAL CALCU1A2p1, CALCU52p1
6499 !C
6500 !C *** SOLVE FOR DRY CASE AND SEE WHICH SOLIDS ARE POSSIBLE **************
6501 !C
6502 SCASE = 'U4 ; SUBCASE 2'
6503 CALL CALCU1A2p1 ! SOLID
6504 SCASE = 'U4 ; SUBCASE 2'
6505 !C
6506 EXAN = CNH4NO3.GT.TINY ! NH4NO3
6507 EXAC = CNH4CL .GT.TINY ! NH4CL
6508 EXSN = CNANO3 .GT.TINY ! NANO3
6509 EXSC = CNACL .GT.TINY ! NACL
6510 !C
6511 !C *** REGIME DEPENDS ON RELATIVE HUMIDITY AND POSSIBLE SPECIES **********
6512 !C
6513 IF (EXAN .OR. EXSN .OR. EXSC) THEN ! *** NH4NO3,NANO3 EXIST
6514 IF (RH.GE.DRMM1) THEN
6515 SCASE = 'U4 ; SUBCASE 1'
6516 CALL CALCU4A2p1
6517 SCASE = 'U4 ; SUBCASE 1'
6518 ENDIF
6519 !C
6520 ELSE IF (EXAC) THEN ! *** NH4CL EXISTS ONLY
6521 IF (RH.GE.DRMR5) THEN
6522 SCASE = 'U4 ; SUBCASE 3'
6523 CALL CALCMDRPII2p1 (RH, DRMR5, DRNH4CL, CALCU1A2p1, CALCU52p1)
6524 SCASE = 'U4 ; SUBCASE 3'
6525 ENDIF
6526 ENDIF
6527 !C
6528 RETURN
6529 !C
6530 !C *** END OF SUBROUTINE CALCU4 ******************************************
6531 !C
6532 END
6533 !C
6534 !C=======================================================================
6535 !C
6536 !C *** ISORROPIA CODE II
6537 !C *** SUBROUTINE CALCU4A
6538 !C *** CASE U4A
6539 !C
6540 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
6541 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
6542 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
6543 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4, MGSO4, NH4CL
6544 !C 4. Completely dissolved: NH4NO3, NANO3, NACL
6545 !C
6546 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
6547 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
6548 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
6549 !C
6550 !C=======================================================================
6551 !C
6552 SUBROUTINE CALCU4A2p1
6553 INCLUDE 'module_isrpia_inc.F'
6554 !C
6555 LOGICAL PSCONV7, PSCONV1, PSCONV4
6556 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
6557 !C
6558 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
6559 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
6560 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
6561 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
6562 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
6563 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
6564 !C
6565 !C *** SETUP PARAMETERS ************************************************
6566 !C
6567 FRST =.TRUE.
6568 CALAIN =.TRUE.
6569 CALAOU =.TRUE.
6570 !C
6571 PSCONV7 =.FALSE.
6572 PSCONV1 =.FALSE.
6573 PSCONV4 =.FALSE.
6574 !C
6575 PSI70 =-GREAT ! GREAT = 1.D10
6576 PSI1O =-GREAT
6577 PSI40 =-GREAT
6578 !C
6579 ROOT7 = ZERO
6580 ROOT1 = ZERO
6581 ROOT4 = ZERO
6582 !C
6583 !C *** CALCULATE INITIAL SOLUTION ***************************************
6584 !C
6585 CALL CALCU1A2p1
6586 !C
6587 CHI1 = CNA2SO4 ! SALTS
6588 CHI4 = CNH4CL
6589 CHI7 = CK2SO4
6590 CHI8 = CMGSO4
6591 CHI9 = CCASO4
6592 !C
6593 PSI1 = CNA2SO4
6594 PSI2 = CNANO3
6595 PSI3 = CNACL
6596 PSI4 = CNH4CL
6597 PSI5 = CNH4NO3
6598 PSI7 = CK2SO4
6599 PSI8 = CMGSO4
6600 PSI9 = CCASO4
6601 !C
6602 CALL CALCMR2p1 ! WATER
6603 !C
6604 NAI = WAER(1) ! LIQUID CONCENTRATIONS
6605 SO4I = MAX (WAER(2) - WAER(6), ZERO)
6606 NH4I = WAER(3)
6607 NO3I = WAER(4)
6608 CLI = WAER(5)
6609 CAI = WAER(6)
6610 KI = WAER(7)
6611 MGI = WAER(8)
6612 !C
6613 HSO4I = ZERO
6614 NH3AQ = ZERO
6615 NO3AQ = ZERO
6616 CLAQ = ZERO
6617 !C
6618 MOLAL(1) = ZERO
6619 MOLAL(2) = NAI
6620 MOLAL(3) = NH4I
6621 MOLAL(4) = CLI
6622 MOLAL(5) = SO4I
6623 MOLAL(6) = HSO4I
6624 MOLAL(7) = NO3I
6625 MOLAL(8) = CAI
6626 MOLAL(9) = KI
6627 MOLAL(10)= MGI
6628 !C
6629 CALL CALCACT2p1 ! CALCULATE ACTIVITY COEFFICIENTS
6630 !C
6631 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
6632 !C
6633 DO 10 I=1,NSWEEP
6634 !C
6635 A7 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
6636 A1 = XK5 *(WATER/GAMA(2))**3.0 ! NA2S04 <==> Na+
6637 A14 = XK14*(WATER/GAMA(6))**2.0 ! NH4Cl <==> NH4+
6638 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
6639 !C
6640 !C POTASSIUM SULFATE
6641 !C
6642 IF (KI*KI*SO4I .GT. A7) THEN
6643 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT1)
6644 CC = WAER(7)*((WAER(2)-WAER(6)) - ROOT1) + 0.25*WAER(7)*WAER(7)
6645 DD =-0.25*(WAER(7)*WAER(7)*((WAER(2)-WAER(6)) - ROOT1) - A7)
6646 CALL POLY32p1(BB, CC, DD, ROOT7, ISLV)
6647 IF (ISLV.NE.0) ROOT7 = TINY
6648 ROOT7 = MAX (ROOT7, ZERO)
6649 ROOT7 = MIN (ROOT7, WAER(7)/2.0, &
6650 MAX(WAER(2)-WAER(6)-ROOT1, ZERO), CHI7)
6651 PSI7 = CHI7-ROOT7
6652 ENDIF
6653 PSCONV7 = ABS(PSI7-PSI70) .LE. EPS*PSI70
6654 PSI70 = PSI7
6655 !C
6656 !C SODIUM SULFATE
6657 !C
6658 IF (NAI*NAI*SO4I .GT. A1) THEN
6659 BB =-((WAER(2)-WAER(6)) + WAER(1) - ROOT7)
6660 CC = WAER(1)*((WAER(2)-WAER(6)) - ROOT7) + 0.25*WAER(1)*WAER(1)
6661 DD =-0.25*(WAER(1)*WAER(1)*((WAER(2)-WAER(6)) - ROOT7) - A1)
6662 CALL POLY32p1(BB, CC, DD, ROOT1, ISLV)
6663 IF (ISLV.NE.0) ROOT1 = TINY
6664 ROOT1 = MAX (ROOT1, ZERO)
6665 ROOT1 = MIN (ROOT1, WAER(1)/2.0, &
6666 MAX (WAER(2)-WAER(6)-ROOT7, ZERO), CHI1)
6667 PSI1 = CHI1-ROOT1
6668 ENDIF
6669 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
6670 PSI1O = PSI1
6671 !C
6672 !C AMMONIUM CHLORIDE
6673 !C
6674 IF (NH4I*CLI .GT. A14) THEN
6675 BB =-(NH4I + CLI)
6676 CC =-A14 + NH4I*CLI
6677 DD = BB*BB - 4.D0*CC
6678 ROOT4 = 0.5D0*(-BB-SQRT(DD))
6679 IF (ROOT4.GT.TINY) THEN
6680 ROOT4 = MIN(MAX (ROOT4, ZERO), CHI4)
6681 PSI4 = CHI4 - ROOT4
6682 ENDIF
6683 ENDIF
6684 PSCONV4 = ABS(PSI4-PSI40) .LE. EPS*PSI40
6685 PSI40 = PSI4
6686 !C
6687 !C ION CONCENTRATIONS ; CORRECTIONS
6688 !C
6689 KI = MAX (WAER(7) - 2.D0*ROOT7, ZERO)
6690 NAI = MAX (WAER(1) - 2.D0*ROOT1, ZERO)
6691 SO4I = MAX (WAER(2) - WAER(6) - ROOT7 - ROOT1, ZERO)
6692 NH4I = MAX (WAER(3) - ROOT4, ZERO)
6693 NO3I = WAER(4)
6694 CLI = MAX (WAER(5) - ROOT4, ZERO)
6695 CAI = ZERO
6696 MGI = WAER(8)
6697 !C
6698 !C SOLUTION ACIDIC OR BASIC?
6699 !C
6700 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
6701 - 2.D0*CAI - KI - 2.D0*MGI
6702 IF (GG.GT.TINY) THEN ! H+ in excess
6703 BB =-GG
6704 CC =-AKW
6705 DD = BB*BB - 4.D0*CC
6706 HI = 0.5D0*(-BB + SQRT(DD))
6707 OHI= AKW/HI
6708 ELSE ! OH- in excess
6709 BB = GG
6710 CC =-AKW
6711 DD = BB*BB - 4.D0*CC
6712 OHI= 0.5D0*(-BB + SQRT(DD))
6713 HI = AKW/OHI
6714 ENDIF
6715 !C IF (HI.LE.TINY) HI = SQRT(AKW)
6716 !C OHI = AKW/HI
6717 !C
6718 !C UNDISSOCIATED SPECIES EQUILIBRIA
6719 !C
6720 IF (HI.GT.OHI) THEN
6721 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
6722 !C HI = AKW/OHI
6723 !C HSO4I = ZERO
6724 !C ELSE
6725 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
6726 !C & - KI - 2.D0*MGI, ZERO)
6727 !C GGCL = MAX(GG-GGNO3, ZERO)
6728 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
6729 !C IF (GGNO3.GT.TINY) THEN
6730 !C IF (GGCL.LE.TINY) HI = ZERO
6731 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
6732 !C ENDIF
6733 !C
6734 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
6735 !C
6736 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
6737 else
6738 del= zero
6739 ENDIF
6740 SO4I = SO4I - DEL
6741 HI = HI - DEL
6742 HSO4I = DEL
6743 !C IF (HI.LE.TINY) HI = SQRT(AKW)
6744 OHI = AKW/HI
6745 !C
6746 IF (HI.LE.TINY) THEN
6747 HI = SQRT(AKW)
6748 OHI = AKW/HI
6749 ENDIF
6750 !C
6751 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
6752 !C
6753 MOLAL(1) = HI
6754 MOLAL(2) = NAI
6755 MOLAL(3) = NH4I
6756 MOLAL(4) = CLI
6757 MOLAL(5) = SO4I
6758 MOLAL(6) = HSO4I
6759 MOLAL(7) = NO3I
6760 MOLAL(8) = CAI
6761 MOLAL(9) = KI
6762 MOLAL(10)= MGI
6763 !C
6764 !C *** CALCULATE WATER **************************************************
6765 !C
6766 CALL CALCMR2p1
6767 !C
6768 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
6769 !C
6770 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
6771 CALL CALCACT2p1
6772 ELSE
6773 IF (PSCONV7 .AND. PSCONV1 .AND. PSCONV4) GOTO 20
6774 ENDIF
6775 10 CONTINUE
6776 !ccc CALL PUSHERR (0002, 'CALCU4') ! WARNING ERROR: NO CONVERGENCE
6777 !C
6778 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
6779 !C
6780 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
6781 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
6782 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
6783 !C
6784 GNH3 = NH4I/HI/A2
6785 GHNO3 = HI*NO3I/A3
6786 GHCL = HI*CLI /A4
6787 !C
6788 GASAQ(1)= NH3AQ
6789 GASAQ(2)= CLAQ
6790 GASAQ(3)= NO3AQ
6791 !C
6792 CNH42S4 = ZERO
6793 CNH4NO3 = ZERO
6794 CNH4CL = CHI4 - PSI4
6795 CNACL = ZERO
6796 CNANO3 = ZERO
6797 CNA2SO4 = CHI1 - PSI1
6798 CMGSO4 = ZERO
6799 CK2SO4 = CHI7 - PSI7
6800 CCASO4 = MIN (WAER(6), WAER(2))
6801 !C
6802 RETURN
6803 !C
6804 !C *** END OF SUBROUTINE CALCU4A ****************************************
6805 !C
6806 END
6807 !C
6808 !C=======================================================================
6809 !C
6810 !C *** ISORROPIA CODE II
6811 !C *** SUBROUTINE CALCU3
6812 !C *** CASE U3
6813 !C
6814 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
6815 !C 1. SULFATE POOR (SO4RAT > 2.0), (DUST + SODIUM) RICH: R(Cr+Na)>2; DUST POOR: Rcr<2.
6816 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
6817 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4, MGSO4, NH4CL, NANO3
6818 !C
6819 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
6820 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
6821 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
6822 !C
6823 !C=======================================================================
6824 !C
6825 SUBROUTINE CALCU32p1
6826 INCLUDE 'module_isrpia_inc.F'
6827 LOGICAL EXAN, EXAC, EXSN, EXSC
6828 EXTERNAL CALCU1A2p1, CALCU4A2p1, CALCU52p1
6829 !C
6830 !C *** SOLVE FOR DRY CASE AND SEE WHICH SOLIDS ARE POSSIBLE **************
6831 !C
6832 SCASE = 'U3 ; SUBCASE 2'
6833 CALL CALCU1A2p1 ! SOLID
6834 SCASE = 'U3 ; SUBCASE 2'
6835 !C
6836 EXAN = CNH4NO3.GT.TINY ! NH4NO3
6837 EXAC = CNH4CL .GT.TINY ! NH4CL
6838 EXSN = CNANO3 .GT.TINY ! NANO3
6839 EXSC = CNACL .GT.TINY ! NACL
6840 !C
6841 !C *** REGIME DEPENDS ON RELATIVE HUMIDITY AND POSSIBLE SPECIES **********
6842 !C
6843 IF (EXAN .OR. EXSN) THEN ! *** NH4NO3,NANO3 EXIST
6844 IF (RH.GE.DRMM1) THEN
6845 SCASE = 'U3 ; SUBCASE 1'
6846 CALL CALCU3A2p1
6847 SCASE = 'U3 ; SUBCASE 1'
6848 ENDIF
6849 !C
6850 ELSE IF (.NOT.EXAN .AND. .NOT.EXSN) THEN ! *** NH4NO3,NANO3 = 0
6851 IF ( EXAC .AND. EXSC) THEN
6852 IF (RH.GE.DRMR4) THEN
6853 SCASE = 'U3 ; SUBCASE 3'
6854 CALL CALCMDRPII2p1 (RH, DRMR4, DRNACL, CALCU1A2p1, CALCU4A2p1)
6855 SCASE = 'U3 ; SUBCASE 3'
6856 ENDIF
6858 ELSE IF (.NOT.EXAC .AND. EXSC) THEN
6859 IF (RH.GE.DRMR2) THEN
6860 SCASE = 'U3 ; SUBCASE 4'
6861 CALL CALCMDRPII2p1 (RH, DRMR2, DRNACL, CALCU1A2p1, CALCU4A2p1)
6862 SCASE = 'U3 ; SUBCASE 4'
6863 ENDIF
6865 ELSE IF ( EXAC .AND. .NOT.EXSC) THEN
6866 IF (RH.GE.DRMR5) THEN
6867 SCASE = 'U3 ; SUBCASE 5'
6868 CALL CALCMDRPII2p1 (RH, DRMR5, DRNACL, CALCU1A2p1, CALCU52p1)
6869 SCASE = 'U3 ; SUBCASE 5'
6870 ENDIF
6871 ENDIF
6872 !C
6873 ENDIF
6874 !C
6875 RETURN
6876 !C
6877 !C *** END OF SUBROUTINE CALCU3 ******************************************
6878 !C
6879 END
6880 !C
6881 !C=======================================================================
6882 !C
6883 !C *** ISORROPIA CODE II
6884 !C *** SUBROUTINE CALCU3A
6885 !C *** CASE U3A
6886 !C
6887 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
6888 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
6889 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
6890 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4, MGSO4, NH4CL, NACL
6891 !C 4. Completely dissolved: NH4NO3, NANO3
6892 !C
6893 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
6894 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
6895 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
6896 !C
6897 !C=======================================================================
6898 !C
6899 SUBROUTINE CALCU3A2p1
6900 INCLUDE 'module_isrpia_inc.F'
6901 !C
6902 LOGICAL PSCONV7, PSCONV1, PSCONV4, PSCONV3
6903 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
6904 !C
6905 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
6906 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
6907 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
6908 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
6909 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
6910 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
6911 !C
6912 !C *** SETUP PARAMETERS ************************************************
6913 !C
6914 FRST =.TRUE.
6915 CALAIN =.TRUE.
6916 CALAOU =.TRUE.
6917 !C
6918 PSCONV7 =.FALSE.
6919 PSCONV1 =.FALSE.
6920 PSCONV4 =.FALSE.
6921 PSCONV3 =.FALSE.
6922 !C
6923 PSI70 =-GREAT ! GREAT = 1.D10
6924 PSI1O =-GREAT
6925 PSI40 =-GREAT
6926 PSI30 =-GREAT
6927 !C
6928 ROOT7 = ZERO
6929 ROOT1 = ZERO
6930 ROOT4 = ZERO
6931 ROOT3 = ZERO
6932 !C
6933 !C *** CALCULATE INITIAL SOLUTION ***************************************
6934 !C
6935 CALL CALCU1A2p1
6936 !C
6937 CHI1 = CNA2SO4 ! SALTS
6938 CHI3 = CNACL
6939 CHI4 = CNH4CL
6940 CHI7 = CK2SO4
6941 CHI8 = CMGSO4
6942 CHI9 = CCASO4
6943 !C
6944 PSI1 = CNA2SO4 ! AMOUNT DISSOLVED
6945 PSI2 = CNANO3
6946 PSI3 = CNACL
6947 PSI4 = CNH4CL
6948 PSI5 = CNH4NO3
6949 PSI7 = CK2SO4
6950 PSI8 = CMGSO4
6951 PSI9 = CCASO4
6952 !C
6953 CALL CALCMR2p1 ! WATER
6954 !C
6955 NAI = WAER(1) ! LIQUID CONCENTRATIONS
6956 SO4I = MAX (WAER(2) - WAER(6), ZERO)
6957 NH4I = WAER(3)
6958 NO3I = WAER(4)
6959 CLI = WAER(5)
6960 CAI = WAER(6)
6961 KI = WAER(7)
6962 MGI = WAER(8)
6963 !C
6964 HSO4I = ZERO
6965 NH3AQ = ZERO
6966 NO3AQ = ZERO
6967 CLAQ = ZERO
6968 !C
6969 MOLAL(1) = ZERO
6970 MOLAL(2) = NAI
6971 MOLAL(3) = NH4I
6972 MOLAL(4) = CLI
6973 MOLAL(5) = SO4I
6974 MOLAL(6) = HSO4I
6975 MOLAL(7) = NO3I
6976 MOLAL(8) = CAI
6977 MOLAL(9) = KI
6978 MOLAL(10)= MGI
6979 !C
6980 CALL CALCACT2p1 ! CALCULATE ACTIVITY COEFFICIENTS
6981 !C
6982 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
6983 !C
6984 DO 10 I=1,NSWEEP
6985 !C
6986 A7 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
6987 A1 = XK5 *(WATER/GAMA(2))**3.0 ! NA2S04 <==> Na+
6988 A14 = XK14*(WATER/GAMA(6))**2.0 ! NH4Cl <==> NH4+
6989 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
6990 A8 = XK8 *(WATER/GAMA(1))**2.0 ! NaCl <==> Na+
6991 !C
6992 !C POTASSIUM SULFATE
6993 !C
6994 IF (KI*KI*SO4I .GT. A7) THEN
6995 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT1)
6996 CC = WAER(7)*((WAER(2)-WAER(6)) - ROOT1) + 0.25*WAER(7)*WAER(7)
6997 DD =-0.25*(WAER(7)*WAER(7)*((WAER(2)-WAER(6)) - ROOT1) - A7)
6998 CALL POLY32p1(BB, CC, DD, ROOT7, ISLV)
6999 IF (ISLV.NE.0) ROOT7 = TINY
7000 ROOT7 = MAX (ROOT7, ZERO)
7001 ROOT7 = MIN (ROOT7, WAER(7)/2.0, &
7002 MAX(WAER(2)-WAER(6)-ROOT1, ZERO),CHI7)
7003 PSI7 = CHI7-ROOT7
7004 ENDIF
7005 PSCONV7 = ABS(PSI7-PSI70) .LE. EPS*PSI70
7006 PSI70 = PSI7
7007 !C
7008 !C SODIUM SULFATE
7009 !C
7010 IF (NAI*NAI*SO4I .GT. A1) THEN
7011 BB =-(((WAER(2)-WAER(6))-ROOT7)*(WAER(1) - ROOT3))
7012 CC = ((WAER(2) - WAER(6)) - ROOT7)*(WAER(1) - ROOT3) + &
7013 0.25D0*(WAER(1) - ROOT3)**2.
7014 DD =-0.25D0*(((WAER(2) - WAER(6)) - ROOT7)* &
7015 (WAER(1) - ROOT3)**2.D0 - A1)
7016 CALL POLY32p1(BB, CC, DD, ROOT1, ISLV)
7017 IF (ISLV.NE.0) ROOT1 = TINY
7018 ROOT1 = MIN (MAX(ROOT1, ZERO), MAX(WAER(1) - ROOT3, ZERO), &
7019 CHI1, MAX(WAER(2)-WAER(6), ZERO))
7020 PSI1 = CHI1-ROOT1
7021 ENDIF
7022 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
7023 PSI1O = PSI1
7024 !C
7025 !C AMMONIUM CHLORIDE
7026 !C
7027 IF (NH4I*CLI .GT. A14) THEN
7028 BB =-(WAER(3) + WAER(5) - ROOT4)
7029 CC =-A14 + NH4I*(WAER(5) - ROOT4)
7030 DD = MAX(BB*BB - 4.D0*CC, ZERO)
7031 ROOT4A= 0.5D0*(-BB+SQRT(DD))
7032 ROOT4B= 0.5D0*(-BB-SQRT(DD))
7033 IF (ZERO.LE.ROOT4A) THEN
7034 ROOT4 = ROOT4A
7035 ELSE
7036 ROOT4 = ROOT4B
7037 ENDIF
7038 ROOT4 = MIN(MAX(ZERO, ROOT4), MAX(WAER(5)-ROOT3,ZERO), &
7039 CHI4, WAER(3))
7040 PSI4 = CHI4 - ROOT4
7041 ENDIF
7042 PSCONV4 = ABS(PSI4-PSI40) .LE. EPS*PSI40
7043 PSI40 = PSI4
7044 !C
7045 !C SODIUM CHLORIDE ; To obtain new value for ROOT3
7046 !C
7047 IF (NAI*CLI .GT. A8) THEN
7048 BB =-((CHI1-2.D0*ROOT1) + (WAER(5) - ROOT4))
7049 CC = (CHI1-2.D0*ROOT1)*(WAER(5) - ROOT4) - A8
7050 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
7051 ROOT3A= 0.5D0*(-BB-SQRT(DD))
7052 ROOT3B= 0.5D0*(-BB+SQRT(DD))
7053 IF (ZERO.LE.ROOT3A) THEN
7054 ROOT3 = ROOT3A
7055 ELSE
7056 ROOT3 = ROOT3B
7057 ENDIF
7058 ROOT3 = MIN(MAX(ROOT3, ZERO), CHI3)
7059 PSI3 = CHI3-ROOT3
7060 ENDIF
7061 PSCONV3 = ABS(PSI3-PSI30) .LE. EPS*PSI30
7062 PSI30 = PSI3
7063 !C
7064 !C ION CONCENTRATIONS ; CORRECTIONS
7065 !C
7066 KI = MAX (WAER(7) - 2.D0*ROOT7, ZERO)
7067 NAI = MAX (WAER(1) - 2.D0*ROOT1 - ROOT3, ZERO)
7068 SO4I = MAX (WAER(2)-WAER(6) - ROOT7 - ROOT1, ZERO)
7069 NH4I = MAX (WAER(3) - ROOT4, ZERO)
7070 NO3I = WAER(4)
7071 CLI = MAX (WAER(5) - ROOT4 - ROOT3, ZERO)
7072 CAI = ZERO
7073 MGI = WAER(8)
7074 !C
7075 !C SOLUTION ACIDIC OR BASIC?
7076 !C
7077 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
7078 - 2.D0*CAI - KI - 2.D0*MGI
7079 IF (GG.GT.TINY) THEN ! H+ in excess
7080 BB =-GG
7081 CC =-AKW
7082 DD = BB*BB - 4.D0*CC
7083 HI = 0.5D0*(-BB + SQRT(DD))
7084 OHI= AKW/HI
7085 ELSE ! OH- in excess
7086 BB = GG
7087 CC =-AKW
7088 DD = BB*BB - 4.D0*CC
7089 OHI= 0.5D0*(-BB + SQRT(DD))
7090 HI = AKW/OHI
7091 ENDIF
7092 !C IF (HI.LE.TINY) HI = SQRT(AKW)
7093 !C OHI = AKW/HI
7094 !C
7095 !C UNDISSOCIATED SPECIES EQUILIBRIA
7096 !C
7097 IF (HI.GT.OHI) THEN
7098 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
7099 !C HI = AKW/OHI
7100 !C HSO4I = ZERO
7101 !C ELSE
7102 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
7103 !C & - KI - 2.D0*MGI, ZERO)
7104 !C GGCL = MAX(GG-GGNO3, ZERO)
7105 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
7106 !C IF (GGNO3.GT.TINY) THEN
7107 !C IF (GGCL.LE.TINY) HI = ZERO
7108 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
7109 !C ENDIF
7110 !C
7111 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
7112 !C
7113 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
7114 else
7115 del= zero
7116 ENDIF
7117 SO4I = SO4I - DEL
7118 HI = HI - DEL
7119 HSO4I = DEL
7120 !C IF (HI.LE.TINY) HI = SQRT(AKW)
7121 OHI = AKW/HI
7122 !C
7123 IF (HI.LE.TINY) THEN
7124 HI = SQRT(AKW)
7125 OHI = AKW/HI
7126 ENDIF
7127 !C
7128 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
7129 !C
7130 MOLAL(1) = HI
7131 MOLAL(2) = NAI
7132 MOLAL(3) = NH4I
7133 MOLAL(4) = CLI
7134 MOLAL(5) = SO4I
7135 MOLAL(6) = HSO4I
7136 MOLAL(7) = NO3I
7137 MOLAL(8) = CAI
7138 MOLAL(9) = KI
7139 MOLAL(10)= MGI
7140 !C
7141 !C *** CALCULATE WATER **************************************************
7142 !C
7143 CALL CALCMR2p1
7144 !C
7145 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
7146 !C
7147 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
7148 CALL CALCACT2p1
7149 ELSE
7150 IF (PSCONV7 .AND. PSCONV1 .AND. PSCONV4 .AND. PSCONV3) GOTO 20
7151 ENDIF
7152 10 CONTINUE
7153 !ccc CALL PUSHERR (0002, 'CALCU3A') ! WARNING ERROR: NO CONVERGENCE
7154 !C
7155 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
7156 !C
7157 20 IF (CLI.LE.TINY .AND. WAER(5).GT.TINY) THEN !No disslv Cl-;solid only
7158 DO 30 I=1,NIONS
7159 MOLAL(I) = ZERO
7160 30 CONTINUE
7161 DO 40 I=1,NGASAQ
7162 GASAQ(I) = ZERO
7163 40 CONTINUE
7164 CALL CALCU1A2p1
7165 ELSE
7166 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
7167 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
7168 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
7169 !C
7170 GNH3 = NH4I/HI/A2
7171 GHNO3 = HI*NO3I/A3
7172 GHCL = HI*CLI /A4
7173 !C
7174 GASAQ(1)= NH3AQ
7175 GASAQ(2)= CLAQ
7176 GASAQ(3)= NO3AQ
7177 !C
7178 CNH42S4 = ZERO
7179 CNH4NO3 = ZERO
7180 CNH4CL = CHI4 - PSI4
7181 CNACL = CHI3 - PSI3
7182 CNANO3 = ZERO
7183 CNA2SO4 = CHI1 - PSI1
7184 CMGSO4 = ZERO
7185 CK2SO4 = CHI7 - PSI7
7186 CCASO4 = MIN (WAER(6), WAER(2))
7187 ENDIF
7188 !C
7189 RETURN
7190 !C
7191 !C *** END OF SUBROUTINE CALCU3A*****************************************
7192 !C
7193 END
7195 !C=======================================================================
7196 !C
7197 !C *** ISORROPIA CODE II
7198 !C *** SUBROUTINE CALCU2
7199 !C *** CASE U2
7200 !C
7201 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
7202 !C 1. SULFATE POOR (SO4RAT > 2.0), (DUST + SODIUM) RICH: R(Cr+Na)>2; DUST POOR: Rcr<2.
7203 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
7204 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4, MGSO4, NH4CL, NANO3, NACL
7205 !C
7206 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
7207 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
7208 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
7209 !C
7210 !C=======================================================================
7211 !C
7212 SUBROUTINE CALCU22p1
7213 INCLUDE 'module_isrpia_inc.F'
7214 LOGICAL EXAN, EXAC, EXSN, EXSC
7215 EXTERNAL CALCU1A2p1, CALCU3A2p1, CALCU4A2p1, CALCU52p1
7216 !C
7217 !C *** SOLVE FOR DRY CASE AND SEE WHICH SOLIDS ARE POSSIBLE **************
7218 !C
7219 SCASE = 'U2 ; SUBCASE 2'
7220 CALL CALCU1A2p1 ! SOLID
7221 SCASE = 'U2 ; SUBCASE 2'
7222 !C
7223 EXAN = CNH4NO3.GT.TINY ! NH4NO3
7224 EXAC = CNH4CL .GT.TINY ! NH4CL
7225 EXSN = CNANO3 .GT.TINY ! NANO3
7226 EXSC = CNACL .GT.TINY ! NACL
7227 !C
7228 !C *** REGIME DEPENDS ON RELATIVE HUMIDITY AND POSSIBLE SPECIES **********
7229 !C
7230 IF (EXAN) THEN ! *** NH4NO3 EXISTS
7231 IF (RH.GE.DRMM1) THEN
7232 SCASE = 'U2 ; SUBCASE 1'
7233 CALL CALCU2A2p1
7234 SCASE = 'U2 ; SUBCASE 1'
7235 ENDIF
7236 !C
7237 ELSE IF (.NOT.EXAN) THEN ! *** NH4NO3 = 0
7238 IF ( EXAC .AND. EXSN .AND. EXSC) THEN
7239 IF (RH.GE.DRMM2) THEN
7240 SCASE = 'U2 ; SUBCASE 3'
7241 CALL CALCMDRPII2p1 (RH, DRMM2, DRNANO3, CALCU1A2p1, CALCU3A2p1)
7242 SCASE = 'U2 ; SUBCASE 3'
7243 ENDIF
7245 ELSE IF (.NOT.EXAC .AND. EXSN .AND. EXSC) THEN
7246 IF (RH.GE.DRMR1) THEN
7247 SCASE = 'U2 ; SUBCASE 4'
7248 CALL CALCMDRPII2p1 (RH, DRMR1, DRNANO3, CALCU1A2p1, CALCU3A2p1)
7249 SCASE = 'U2 ; SUBCASE 4'
7250 ENDIF
7252 ELSE IF (.NOT.EXAC .AND. .NOT.EXSN .AND. EXSC) THEN
7253 IF (RH.GE.DRMR2) THEN
7254 SCASE = 'U2 ; SUBCASE 5'
7255 CALL CALCMDRPII2p1 (RH, DRMR2, DRNACL, CALCU1A2p1, CALCU4A2p1)
7256 SCASE = 'U2 ; SUBCASE 5'
7257 ENDIF
7259 ELSE IF (.NOT.EXAC .AND. EXSN .AND. .NOT.EXSC) THEN
7260 IF (RH.GE.DRMR3) THEN
7261 SCASE = 'U2 ; SUBCASE 6'
7262 CALL CALCMDRPII2p1 (RH, DRMR3, DRNANO3, CALCU1A2p1, CALCU3A2p1)
7263 SCASE = 'U2 ; SUBCASE 6'
7264 ENDIF
7266 ELSE IF ( EXAC .AND. .NOT.EXSN .AND. EXSC) THEN
7267 IF (RH.GE.DRMR4) THEN
7268 SCASE = 'U2 ; SUBCASE 7'
7269 CALL CALCMDRPII2p1 (RH, DRMR4, DRNACL, CALCU1A2p1, CALCU4A2p1)
7270 SCASE = 'U2 ; SUBCASE 7'
7271 ENDIF
7273 ELSE IF ( EXAC .AND. .NOT.EXSN .AND. .NOT.EXSC) THEN
7274 IF (RH.GE.DRMR5) THEN
7275 SCASE = 'U2 ; SUBCASE 8'
7276 CALL CALCMDRPII2p1 (RH, DRMR5, DRNH4CL, CALCU1A2p1, CALCU52p1)
7277 SCASE = 'U2 ; SUBCASE 8'
7278 ENDIF
7280 ELSE IF ( EXAC .AND. EXSN .AND. .NOT.EXSC) THEN
7281 IF (RH.GE.DRMR6) THEN
7282 SCASE = 'U2 ; SUBCASE 9'
7283 CALL CALCMDRPII2p1 (RH, DRMR6, DRNANO3, CALCU1A2p1, CALCU3A2p1)
7284 SCASE = 'U2 ; SUBCASE 9'
7285 ENDIF
7286 ENDIF
7287 !C
7288 ENDIF
7289 !C
7290 RETURN
7292 !C IF (W(4).GT.TINY) THEN ! NO3 EXISTS, WATER POSSIBLE
7293 !C SCASE = 'U2 ; SUBCASE 1'
7294 !C CALL CALCU2A
7295 !C SCASE = 'U2 ; SUBCASE 1'
7296 !C ELSE ! NO3 NON EXISTANT, WATER NOT POSSIBLE
7297 !C SCASE = 'U2 ; SUBCASE 1'
7298 !C CALL CALCU1A
7299 !C SCASE = 'U2 ; SUBCASE 1'
7300 !C ENDIF
7301 !CC
7302 !C IF (WATER.LE.TINY .AND. RH.LT.DRMM2) THEN ! DRY AEROSOL
7303 !C SCASE = 'U2 ; SUBCASE 2'
7304 !C CALL CALCU2A
7305 !C SCASE = 'U2 ; SUBCASE 1'
7306 !CC
7307 !C ELSEIF (WATER.LE.TINY .AND. RH.GE.DRMM2) THEN ! MDRH OF M2
7308 !C SCASE = 'U2 ; SUBCASE 3'
7309 !C CALL CALCMDRPII (RH, DRMM2, DRNANO3, CALCU1A, CALCU3A)
7310 !C SCASE = 'U2 ; SUBCASE 3'
7311 !C ENDIF
7312 !CC
7313 !C RETURN
7314 !C
7315 !C *** END OF SUBROUTINE CALCU2 ******************************************
7316 !C
7317 END
7318 !C
7319 !C=======================================================================
7320 !C
7321 !C *** ISORROPIA CODE II
7322 !C *** SUBROUTINE CALCU2A
7323 !C *** CASE U2A
7324 !C
7325 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
7326 !C 1. SULFATE POOR (SO4RAT > 2.0), Cr+NA poor (CRNARAT < 2)
7327 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
7328 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4, MGSO4, NH4CL, NACL, NANO3
7329 !C 4. Completely dissolved: NH4NO3
7330 !C
7331 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
7332 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
7333 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
7334 !C
7335 !C=======================================================================
7336 !C
7337 SUBROUTINE CALCU2A2p1
7338 INCLUDE 'module_isrpia_inc.F'
7339 !C
7340 LOGICAL PSCONV7, PSCONV1, PSCONV4, PSCONV3, PSCONV5
7341 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
7342 !C
7343 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
7344 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
7345 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
7346 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
7347 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
7348 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
7349 !C
7350 !C *** SETUP PARAMETERS ************************************************
7351 !C
7352 FRST =.TRUE.
7353 CALAIN =.TRUE.
7354 CALAOU =.TRUE.
7355 !C
7356 PSCONV7 =.FALSE.
7357 PSCONV1 =.FALSE.
7358 PSCONV4 =.FALSE.
7359 PSCONV3 =.FALSE.
7360 PSCONV5 =.FALSE.
7361 !C
7362 PSI70 =-GREAT ! GREAT = 1.D10
7363 PSI1O =-GREAT
7364 PSI40 =-GREAT
7365 PSI30 =-GREAT
7366 PSI50 =-GREAT
7367 !C
7368 ROOT7 = ZERO
7369 ROOT1 = ZERO
7370 ROOT4 = ZERO
7371 ROOT3 = ZERO
7372 ROOT5 = ZERO
7373 !C
7374 !C *** CALCULATE INITIAL SOLUTION ***************************************
7375 !C
7376 CALL CALCU1A2p1
7377 !C
7378 CHI1 = CNA2SO4 ! SALTS
7379 CHI2 = CNANO3
7380 CHI3 = CNACL
7381 CHI4 = CNH4CL
7382 CHI7 = CK2SO4
7383 CHI8 = CMGSO4
7384 CHI9 = CCASO4
7385 !C
7386 PSI1 = CNA2SO4 ! AMOUNT DISSOLVED
7387 PSI2 = CNANO3
7388 PSI3 = CNACL
7389 PSI4 = CNH4CL
7390 PSI5 = CNH4NO3
7391 PSI7 = CK2SO4
7392 PSI8 = CMGSO4
7393 PSI9 = CCASO4
7394 !C
7395 CALL CALCMR2p1 ! WATER
7396 !C
7397 NAI = WAER(1) ! LIQUID CONCENTRATIONS
7398 SO4I = MAX (WAER(2) - WAER(6), ZERO)
7399 NH4I = WAER(3)
7400 NO3I = WAER(4)
7401 CLI = WAER(5)
7402 CAI = WAER(6)
7403 KI = WAER(7)
7404 MGI = WAER(8)
7405 !C
7406 HSO4I = ZERO
7407 NH3AQ = ZERO
7408 NO3AQ = ZERO
7409 CLAQ = ZERO
7410 !C
7411 MOLAL(1) = ZERO
7412 MOLAL(2) = NAI
7413 MOLAL(3) = NH4I
7414 MOLAL(4) = CLI
7415 MOLAL(5) = SO4I
7416 MOLAL(6) = HSO4I
7417 MOLAL(7) = NO3I
7418 MOLAL(8) = CAI
7419 MOLAL(9) = KI
7420 MOLAL(10)= MGI
7421 !C
7422 CALL CALCACT2p1 ! CALCULATE ACTIVITY COEFFICIENTS
7423 !C
7424 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
7425 !C
7426 DO 10 I=1,NSWEEP
7427 !C
7428 A7 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
7429 A1 = XK5 *(WATER/GAMA(2))**3.0 ! NA2S04 <==> Na+
7430 A14 = XK14*(WATER/GAMA(6))**2.0 ! NH4Cl <==> NH4+
7431 A8 = XK8 *(WATER/GAMA(1))**2.0 ! NaCl <==> Na+
7432 A9 = XK9 *(WATER/GAMA(3))**2.0 ! NaNO3 <==> Na+
7433 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
7434 !C
7435 !C POTASSIUM SULFATE
7436 !C
7437 IF (KI*KI*SO4I .GT. A7) THEN
7438 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT1)
7439 CC = WAER(7)*((WAER(2)-WAER(6)) - ROOT1) + 0.25*WAER(7)*WAER(7)
7440 DD =-0.25*(WAER(7)*WAER(7)*((WAER(2)-WAER(6)) - ROOT1) - A7)
7441 CALL POLY32p1(BB, CC, DD, ROOT7, ISLV)
7442 IF (ISLV.NE.0) ROOT7 = TINY
7443 ROOT7 = MAX (ROOT7, ZERO)
7444 ROOT7 = MIN (ROOT7, WAER(7)/2.0, &
7445 MAX(WAER(2)-WAER(6)-ROOT1, ZERO),CHI7)
7446 PSI7 = CHI7-ROOT7
7447 ENDIF
7448 PSCONV7 = ABS(PSI7-PSI70) .LE. EPS*PSI70
7449 PSI70 = PSI7
7450 !C
7451 !C SODIUM SULFATE
7452 !C
7453 IF (NAI*NAI*SO4I .GT. A1) THEN
7454 BB =-(((WAER(2)-WAER(6))-ROOT7)*(WAER(1) - ROOT3 - ROOT5))
7455 CC = ((WAER(2)-WAER(6)) - ROOT7)*(WAER(1) - ROOT3 - ROOT5) + &
7456 0.25D0*(WAER(1) - ROOT3 - ROOT5)**2.0
7457 DD =-0.25D0*(((WAER(2) - WAER(6)) - ROOT7)* &
7458 (WAER(1) - ROOT3 - ROOT5)**2.D0 - A1)
7459 CALL POLY32p1(BB, CC, DD, ROOT1, ISLV)
7460 IF (ISLV.NE.0) ROOT1 = TINY
7461 ROOT1 = MIN (MAX(ROOT1,ZERO), MAX(WAER(1)-ROOT3-ROOT5,ZERO), &
7462 CHI1, MAX(WAER(2)-WAER(6),ZERO))
7463 PSI1 = CHI1-ROOT1
7464 ENDIF
7465 PSCONV1 = ABS(PSI1-PSI1O) .LE. EPS*PSI1O
7466 PSI1O = PSI1
7467 !C
7468 !C AMMONIUM CHLORIDE
7469 !C
7470 IF (NH4I*CLI .GT. A14) THEN
7471 BB =-(WAER(3) + WAER(5) - ROOT4)
7472 CC =-A14 + NH4I*(WAER(5) - ROOT4)
7473 DD = MAX(BB*BB - 4.D0*CC, ZERO)
7474 ROOT4A= 0.5D0*(-BB+SQRT(DD))
7475 ROOT4B= 0.5D0*(-BB-SQRT(DD))
7476 IF (ZERO.LE.ROOT4A) THEN
7477 ROOT4 = ROOT4A
7478 ELSE
7479 ROOT4 = ROOT4B
7480 ENDIF
7481 ROOT4 = MIN(MAX(ZERO, ROOT4), MAX(WAER(5)-ROOT3,ZERO), &
7482 CHI4, WAER(3))
7483 PSI4 = CHI4 - ROOT4
7484 ENDIF
7485 PSCONV4 = ABS(PSI4-PSI40) .LE. EPS*PSI40
7486 PSI40 = PSI4
7487 !C
7488 !C SODIUM CHLORIDE ; To obtain new value for ROOT3
7489 !C
7490 IF (NAI*CLI .GT. A8) THEN
7491 BB =-((CHI1-2.D0*ROOT1-ROOT5) + (WAER(5) - ROOT4))
7492 CC = (CHI1-2.D0*ROOT1-ROOT5)*(WAER(5) - ROOT4) - A8
7493 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
7494 ROOT3A= 0.5D0*(-BB-SQRT(DD))
7495 ROOT3B= 0.5D0*(-BB+SQRT(DD))
7496 IF (ZERO.LE.ROOT3A) THEN
7497 ROOT3 = ROOT3A
7498 ELSE
7499 ROOT3 = ROOT3B
7500 ENDIF
7501 ROOT3 = MIN(MAX(ROOT3, ZERO), CHI3)
7502 PSI3 = CHI3-ROOT3
7503 ENDIF
7504 PSCONV3 = ABS(PSI3-PSI30) .LE. EPS*PSI30
7505 PSI30 = PSI3
7506 !C
7507 !C SODIUM NITRATE
7508 !C
7509 IF (NAI*NO3I .GT. A9) THEN
7510 BB =-(WAER(4) + WAER(1) - 2.D0*ROOT1 - ROOT3)
7511 CC = WAER(4)*(WAER(1) - 2.D0*ROOT1 - ROOT3) - A9
7512 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
7513 ROOT5A= 0.5D0*(-BB-DD)
7514 ROOT5B= 0.5D0*(-BB+DD)
7515 IF (ZERO.LE.ROOT5A) THEN
7516 ROOT5 = ROOT5A
7517 ELSE
7518 ROOT5 = ROOT5B
7519 ENDIF
7520 ROOT5 = MIN(MAX(ROOT5, ZERO), CHI2)
7521 PSI2 = CHI2-ROOT5
7522 ENDIF
7523 !C
7524 PSCONV5 = ABS(PSI2-PSI20) .LE. EPS*PSI20
7525 PSI20 = PSI2
7526 !C
7527 !C ION CONCENTRATIONS ; CORRECTIONS
7528 !C
7529 KI = MAX (WAER(7) - 2.0D0*ROOT7, ZERO)
7530 NAI = MAX (WAER(1) - 2.0D0*ROOT1 - ROOT3 - ROOT5, ZERO)
7531 SO4I = MAX (WAER(2) - WAER(6) - ROOT7 - ROOT1, ZERO)
7532 NH4I = MAX (WAER(3) - ROOT4, ZERO)
7533 NO3I = MAX (WAER(4) - ROOT5, ZERO)
7534 CLI = MAX (WAER(5) - ROOT4 - ROOT3, ZERO)
7535 CAI = ZERO
7536 MGI = WAER(8)
7537 !C
7538 !C SOLUTION ACIDIC OR BASIC?
7539 !C
7540 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
7541 - 2.D0*CAI - KI - 2.D0*MGI
7542 IF (GG.GT.TINY) THEN ! H+ in excess
7543 BB =-GG
7544 CC =-AKW
7545 DD = BB*BB - 4.D0*CC
7546 HI = 0.5D0*(-BB + SQRT(DD))
7547 OHI= AKW/HI
7548 ELSE ! OH- in excess
7549 BB = GG
7550 CC =-AKW
7551 DD = BB*BB - 4.D0*CC
7552 OHI= 0.5D0*(-BB + SQRT(DD))
7553 HI = AKW/OHI
7554 ENDIF
7555 !C IF (HI.LE.TINY) HI = SQRT(AKW)
7556 !C OHI = AKW/HI
7557 !C
7558 !C UNDISSOCIATED SPECIES EQUILIBRIA
7559 !C
7560 IF (HI.GT.OHI) THEN
7561 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
7562 !C HI = AKW/OHI
7563 !C HSO4I = ZERO
7564 !C ELSE
7565 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
7566 !C & - KI - 2.D0*MGI, ZERO)
7567 !C GGCL = MAX(GG-GGNO3, ZERO)
7568 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
7569 !C IF (GGNO3.GT.TINY) THEN
7570 !C IF (GGCL.LE.TINY) HI = ZERO
7571 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
7572 !C ENDIF
7573 !C
7574 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
7575 !C
7576 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
7577 else
7578 del= zero
7579 ENDIF
7580 SO4I = SO4I - DEL
7581 HI = HI - DEL
7582 HSO4I = DEL
7583 !C IF (HI.LE.TINY) HI = SQRT(AKW)
7584 OHI = AKW/HI
7585 !C
7586 IF (HI.LE.TINY) THEN
7587 HI = SQRT(AKW)
7588 OHI = AKW/HI
7589 ENDIF
7590 !C
7591 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
7592 !C
7593 MOLAL(1) = HI
7594 MOLAL(2) = NAI
7595 MOLAL(3) = NH4I
7596 MOLAL(4) = CLI
7597 MOLAL(5) = SO4I
7598 MOLAL(6) = HSO4I
7599 MOLAL(7) = NO3I
7600 MOLAL(8) = CAI
7601 MOLAL(9) = KI
7602 MOLAL(10)= MGI
7603 !C
7604 !C *** CALCULATE WATER **************************************************
7605 !C
7606 CALL CALCMR2p1
7607 !C
7608 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
7609 !C
7610 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
7611 CALL CALCACT2p1
7612 ELSE
7613 IF (PSCONV7 .AND. PSCONV1 .AND. PSCONV4 .AND. PSCONV3 &
7614 .AND. PSCONV5) GOTO 20
7615 ENDIF
7616 10 CONTINUE
7617 !ccc CALL PUSHERR (0002, 'CALCU2A') ! WARNING ERROR: NO CONVERGENCE
7618 !C
7619 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
7620 !C
7621 20 IF (CLI.LE.TINY .AND. WAER(5).GT.TINY) THEN !No disslv Cl-;solid only
7622 DO 30 I=1,NIONS
7623 MOLAL(I) = ZERO
7624 30 CONTINUE
7625 DO 40 I=1,NGASAQ
7626 GASAQ(I) = ZERO
7627 40 CONTINUE
7628 CALL CALCU1A2p1
7629 ELSE ! OK, aqueous phase present
7630 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
7631 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
7632 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
7633 !C
7634 GNH3 = NH4I/HI/A2
7635 GHNO3 = HI*NO3I/A3
7636 GHCL = HI*CLI /A4
7637 !C
7638 GASAQ(1)= NH3AQ
7639 GASAQ(2)= CLAQ
7640 GASAQ(3)= NO3AQ
7641 !C
7642 CNH42S4 = ZERO
7643 CNH4NO3 = ZERO
7644 CNH4CL = CHI4 - PSI4
7645 CNACL = CHI3 - PSI3
7646 CNANO3 = CHI2 - PSI2
7647 CNA2SO4 = CHI1 - PSI1
7648 CMGSO4 = ZERO
7649 CK2SO4 = CHI7 - PSI7
7650 CCASO4 = MIN (WAER(6), WAER(2))
7651 ENDIF
7652 !C
7653 RETURN
7654 !C
7655 !C *** END OF SUBROUTINE CALCU2A*****************************************
7656 !C
7657 END
7658 !C
7659 !C=======================================================================
7660 !C
7661 !C *** ISORROPIA CODE II
7662 !C *** SUBROUTINE CALCU1
7663 !C *** CASE U1
7664 !C
7665 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
7666 !C 1. SULFATE POOR (SO4RAT > 2.0), (DUST + SODIUM) RICH: R(Cr+Na)>2; DUST POOR: Rcr<2.
7667 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
7668 !C 3. SOLIDS POSSIBLE : K2SO4, CASO4, NA2SO4, MGSO4, NH4CL, NANO3, NACL, NH4NO3
7669 !C
7670 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
7671 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
7672 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
7673 !C
7674 !C=======================================================================
7675 !C
7676 SUBROUTINE CALCU12p1
7677 INCLUDE 'module_isrpia_inc.F'
7678 LOGICAL EXAN, EXAC, EXSN, EXSC
7679 EXTERNAL CALCU1A2p1, CALCU2A2p1, CALCU3A2p1, CALCU4A2p1, CALCU52p1
7680 !C
7681 !C *** SOLVE FOR DRY CASE AND SEE WHICH SOLIDS ARE POSSIBLE **************
7682 !C
7683 SCASE = 'U1 ; SUBCASE 1'
7684 CALL CALCU1A2p1 ! SOLID
7685 SCASE = 'U1 ; SUBCASE 1'
7686 !C
7687 EXAN = CNH4NO3.GT.TINY ! NH4NO3
7688 EXAC = CNH4CL .GT.TINY ! NH4CL
7689 EXSN = CNANO3 .GT.TINY ! NANO3
7690 EXSC = CNACL .GT.TINY ! NACL
7691 !C
7692 !C *** REGIME DEPENDS ON RELATIVE HUMIDITY AND POSSIBLE SPECIES **********
7693 !C
7694 IF (EXAN.OR.EXAC.OR.EXSC.OR.EXSN) THEN ! *** WATER POSSIBLE
7695 IF (RH.GE.DRMM1) THEN
7696 SCASE = 'U1 ; SUBCASE 2' ! MDRH
7697 CALL CALCMDRPII2p1 (RH, DRMM1, DRNH4NO3, CALCU1A2p1, CALCU2A2p1)
7698 SCASE = 'U1 ; SUBCASE 2'
7699 ENDIF
7700 !C
7701 ELSE IF (.NOT.EXAN) THEN ! *** NH4NO3 = 0
7702 IF ( EXAC .AND. EXSN .AND. EXSC) THEN
7703 IF (RH.GE.DRMM2) THEN
7704 SCASE = 'U1 ; SUBCASE 3'
7705 CALL CALCMDRPII2p1 (RH, DRMM2, DRNANO3, CALCU1A2p1, CALCU3A2p1)
7706 SCASE = 'U1 ; SUBCASE 3'
7707 ENDIF
7709 ELSE IF (.NOT.EXAC .AND. EXSN .AND. EXSC) THEN
7710 IF (RH.GE.DRMR1) THEN
7711 SCASE = 'U1 ; SUBCASE 4'
7712 CALL CALCMDRPII2p1 (RH, DRMR1, DRNANO3, CALCU1A2p1, CALCU3A2p1)
7713 SCASE = 'U1 ; SUBCASE 4'
7714 ENDIF
7716 ELSE IF (.NOT.EXAC .AND. .NOT.EXSN .AND. EXSC) THEN
7717 IF (RH.GE.DRMR2) THEN
7718 SCASE = 'U1 ; SUBCASE 5'
7719 CALL CALCMDRPII2p1 (RH, DRMR2, DRNACL, CALCU1A2p1, CALCU3A2p1) !, CALCR4A)
7720 SCASE = 'U1 ; SUBCASE 5'
7721 ENDIF
7723 ELSE IF (.NOT.EXAC .AND. EXSN .AND. .NOT.EXSC) THEN
7724 IF (RH.GE.DRMR3) THEN
7725 SCASE = 'U1 ; SUBCASE 6'
7726 CALL CALCMDRPII2p1 (RH, DRMR3, DRNANO3, CALCU1A2p1, CALCU3A2p1)
7727 SCASE = 'U1 ; SUBCASE 6'
7728 ENDIF
7730 ELSE IF ( EXAC .AND. .NOT.EXSN .AND. EXSC) THEN
7731 IF (RH.GE.DRMR4) THEN
7732 SCASE = 'U1 ; SUBCASE 7'
7733 CALL CALCMDRPII2p1 (RH, DRMR4, DRNACL, CALCU1A2p1, CALCU3A2p1) !, CALCR4A)
7734 SCASE = 'U1 ; SUBCASE 7'
7735 ENDIF
7737 ELSE IF ( EXAC .AND. .NOT.EXSN .AND. .NOT.EXSC) THEN
7738 IF (RH.GE.DRMR5) THEN
7739 SCASE = 'U1 ; SUBCASE 8'
7740 CALL CALCMDRPII2p1 (RH, DRMR5, DRNH4CL, CALCU1A2p1, CALCU3A2p1) !, CALCR5)
7741 SCASE = 'U1 ; SUBCASE 8'
7742 ENDIF
7744 ELSE IF ( EXAC .AND. EXSN .AND. .NOT.EXSC) THEN
7745 IF (RH.GE.DRMR6) THEN
7746 SCASE = 'U1 ; SUBCASE 9'
7747 CALL CALCMDRPII2p1 (RH, DRMR6, DRNANO3, CALCU1A2p1, CALCU3A2p1)
7748 SCASE = 'U1 ; SUBCASE 9'
7749 ENDIF
7750 ENDIF
7751 !C
7752 ELSE IF (.NOT.EXAC) THEN ! *** NH4CL = 0
7753 IF ( EXAN .AND. EXSN .AND. EXSC) THEN
7754 IF (RH.GE.DRMR7) THEN
7755 SCASE = 'U1 ; SUBCASE 10'
7756 CALL CALCMDRPII2p1 (RH, DRMR7, DRNH4NO3, CALCU1A2p1, CALCU2A2p1)
7757 SCASE = 'U1 ; SUBCASE 10'
7758 ENDIF
7760 ELSE IF ( EXAN .AND. .NOT.EXSN .AND. EXSC) THEN
7761 IF (RH.GE.DRMR8) THEN
7762 SCASE = 'U1 ; SUBCASE 11'
7763 CALL CALCMDRPII2p1 (RH, DRMR8, DRNH4NO3, CALCU1A2p1, CALCU2A2p1)
7764 SCASE = 'U1 ; SUBCASE 11'
7765 ENDIF
7767 ELSE IF ( EXAN .AND. .NOT.EXSN .AND. .NOT.EXSC) THEN
7768 IF (RH.GE.DRMR9) THEN
7769 SCASE = 'U1 ; SUBCASE 12'
7770 CALL CALCMDRPII2p1 (RH, DRMR9, DRNH4NO3, CALCU1A2p1, CALCU2A2p1)
7771 SCASE = 'U1 ; SUBCASE 12'
7772 ENDIF
7774 ELSE IF ( EXAN .AND. EXSN .AND. .NOT.EXSC) THEN
7775 IF (RH.GE.DRMR10) THEN
7776 SCASE = 'U1 ; SUBCASE 13'
7777 CALL CALCMDRPII2p1 (RH, DRMR10, DRNH4NO3, CALCU1A2p1, CALCU2A2p1)
7778 SCASE = 'U1 ; SUBCASE 13'
7779 ENDIF
7780 ENDIF
7781 !C
7782 ELSE IF (.NOT.EXSN) THEN ! *** NANO3 = 0
7783 IF ( EXAN .AND. EXAC .AND. EXSC) THEN
7784 IF (RH.GE.DRMR11) THEN
7785 SCASE = 'U1 ; SUBCASE 14'
7786 CALL CALCMDRPII2p1 (RH, DRMR11, DRNH4NO3, CALCU1A2p1, CALCU2A2p1)
7787 SCASE = 'U1 ; SUBCASE 14'
7788 ENDIF
7790 ELSE IF ( EXAN .AND. EXAC .AND. .NOT.EXSC) THEN
7791 IF (RH.GE.DRMR12) THEN
7792 SCASE = 'U1 ; SUBCASE 15'
7793 CALL CALCMDRPII2p1 (RH, DRMR12, DRNH4NO3, CALCU1A2p1, CALCU2A2p1)
7794 SCASE = 'U1 ; SUBCASE 15'
7795 ENDIF
7796 ENDIF
7797 !C
7798 ELSE IF (.NOT.EXSC) THEN ! *** NACL = 0
7799 IF ( EXAN .AND. EXAC .AND. EXSN) THEN
7800 IF (RH.GE.DRMR13) THEN
7801 SCASE = 'U1 ; SUBCASE 16'
7802 CALL CALCMDRPII2p1 (RH, DRMR13, DRNH4NO3, CALCU1A2p1, CALCU2A2p1)
7803 SCASE = 'U1 ; SUBCASE 16'
7804 ENDIF
7805 ENDIF
7806 ENDIF
7807 !C
7808 RETURN
7811 !C IF (RH.LT.DRMM1) THEN
7812 !C SCASE = 'U1 ; SUBCASE 1'
7813 !C CALL CALCU1A ! SOLID PHASE ONLY POSSIBLE
7814 !C SCASE = 'U1 ; SUBCASE 1'
7815 !C ELSE
7816 !C SCASE = 'U1 ; SUBCASE 2' ! LIQUID & SOLID PHASE POSSIBLE
7817 !C CALL CALCMDRPII (RH, DRMM1, DRNH4NO3, CALCU1A, CALCU2A)
7818 !C SCASE = 'U1 ; SUBCASE 2'
7819 !C ENDIF
7820 !CC
7821 !C RETURN
7822 !CC
7823 !C *** END OF SUBROUTINE CALCU1 ******************************************
7824 !C
7825 END
7826 !C
7827 !C=======================================================================
7828 !C
7829 !C *** ISORROPIA CODE
7830 !C *** SUBROUTINE CALCU1A
7831 !C *** CASE U1A
7832 !C
7833 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
7834 !C 1. SULFATE POOR (SULRAT > 2.0); CRUSTAL+SODIUM RICH (CRNARAT >= 2.0); CRUSTAL POOR (CRRAT<2)
7835 !C 2. THERE IS ONLY A SOLID PHASE
7836 !C
7837 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
7838 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
7839 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
7840 !C
7841 !C=======================================================================
7842 !C
7843 SUBROUTINE CALCU1A2p1
7844 INCLUDE 'module_isrpia_inc.F'
7845 !C
7846 !C *** CALCULATE SOLIDS *************************************************
7847 !C
7848 CCASO4 = MIN (WAER(6), WAER(2)) ! CCASO4
7849 SO4FR = MAX(WAER(2) - CCASO4, ZERO)
7850 CAFR = MAX(WAER(6) - CCASO4, ZERO)
7851 CK2SO4 = MIN (0.5D0*WAER(7), SO4FR) ! CK2SO4
7852 FRK = MAX(WAER(7) - 2.D0*CK2SO4, ZERO)
7853 SO4FR = MAX(SO4FR - CK2SO4, ZERO)
7854 CMGSO4 = MIN (WAER(8), SO4FR) ! CMGSO4
7855 FRMG = MAX(WAER(8) - CMGSO4, ZERO)
7856 SO4FR = MAX(SO4FR - CMGSO4, ZERO)
7857 CNA2SO4 = MAX (SO4FR, ZERO) ! CNA2SO4
7858 FRNA = MAX (WAER(1) - 2.D0*CNA2SO4, ZERO)
7859 !C
7860 CNH42S4 = ZERO
7861 !C
7862 CNANO3 = MIN (FRNA, WAER(4))
7863 FRNO3 = MAX (WAER(4)-CNANO3, ZERO)
7864 FRNA = MAX (FRNA-CNANO3, ZERO)
7865 !C
7866 CNACL = MIN (FRNA, WAER(5))
7867 FRCL = MAX (WAER(5)-CNACL, ZERO)
7868 FRNA = MAX (FRNA-CNACL, ZERO)
7869 !C
7870 CNH4NO3 = MIN (FRNO3, WAER(3))
7871 FRNO3 = MAX (FRNO3-CNH4NO3, ZERO)
7872 FRNH3 = MAX (WAER(3)-CNH4NO3, ZERO)
7873 !C
7874 CNH4CL = MIN (FRCL, FRNH3)
7875 FRCL = MAX (FRCL-CNH4CL, ZERO)
7876 FRNH3 = MAX (FRNH3-CNH4CL, ZERO)
7877 !C
7878 !C *** OTHER PHASES ******************************************************
7879 !C
7880 WATER = ZERO
7881 !C
7882 GNH3 = ZERO
7883 GHNO3 = ZERO
7884 GHCL = ZERO
7885 !C
7886 RETURN
7887 !C
7888 !C *** END OF SUBROUTINE CALCU1A *****************************************
7889 !C
7890 END
7891 !C
7892 !C=======================================================================
7893 !C
7894 !C *** ISORROPIA CODE II
7895 !C *** SUBROUTINE CALCW13
7896 !C *** CASE W13
7897 !C
7898 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
7899 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
7900 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
7901 !C 3. SOLIDS POSSIBLE : CaSO4
7902 !C 4. Completely dissolved: CA(NO3)2, CACL2, K2SO4, KNO3, KCL, MGSO4,
7903 !C MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL
7904 !C
7905 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY
7906 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
7907 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS AND ATHANASIOS NENES
7908 !C
7909 !C=======================================================================
7910 !C
7911 SUBROUTINE CALCW132p1
7912 INCLUDE 'module_isrpia_inc.F'
7913 !C
7914 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
7915 !C
7916 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
7917 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
7918 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
7919 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
7920 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
7921 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
7922 !C
7923 !C *** SETUP PARAMETERS ************************************************
7924 !C
7925 FRST =.TRUE.
7926 CALAIN =.TRUE.
7927 CALAOU =.TRUE.
7928 !C
7929 !C *** CALCULATE INITIAL SOLUTION ***************************************
7930 !C
7931 CALL CALCW1A2p1
7932 !C
7933 CHI11 = CCASO4
7934 !C
7935 PSI1 = CNA2SO4 ! SALTS DISSOLVED
7936 PSI5 = CNH4CL
7937 PSI6 = CNH4NO3
7938 PSI7 = CNACL
7939 PSI8 = CNANO3
7940 PSI9 = CK2SO4
7941 PSI10 = CMGSO4
7942 PSI11 = CCASO4
7943 PSI12 = CCANO32
7944 PSI13 = CKNO3
7945 PSI14 = CKCL
7946 PSI15 = CMGNO32
7947 PSI16 = CMGCL2
7948 PSI17 = CCACL2
7949 !C
7950 CALL CALCMR2p1 ! WATER
7951 !C
7952 NH3AQ = ZERO
7953 NO3AQ = ZERO
7954 CLAQ = ZERO
7955 !C
7956 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
7957 !C
7958 DO 10 I=1,NSWEEP
7960 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
7961 !C
7962 !C ION CONCENTRATIONS
7963 !C
7964 NAI = WAER(1)
7965 SO4I = MAX (WAER(2) - WAER(6), ZERO)
7966 NH4I = WAER(3)
7967 NO3I = WAER(4)
7968 CLI = WAER(5)
7969 CAI = ZERO
7970 KI = WAER(7)
7971 MGI = WAER(8)
7972 !C
7973 !C SOLUTION ACIDIC OR BASIC?
7974 !C
7975 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
7976 - 2.D0*CAI - KI - 2.D0*MGI
7977 IF (GG.GT.TINY) THEN ! H+ in excess
7978 BB =-GG
7979 CC =-AKW
7980 DD = BB*BB - 4.D0*CC
7981 HI = 0.5D0*(-BB + SQRT(DD))
7982 OHI= AKW/HI
7983 ELSE ! OH- in excess
7984 BB = GG
7985 CC =-AKW
7986 DD = BB*BB - 4.D0*CC
7987 OHI= 0.5D0*(-BB + SQRT(DD))
7988 HI = AKW/OHI
7989 ENDIF
7990 !C
7991 !C UNDISSOCIATED SPECIES EQUILIBRIA
7992 !C
7993 IF (HI.GT.OHI) THEN
7994 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
7995 !C HI = AKW/OHI
7996 !C HSO4I = ZERO
7997 !C ELSE
7998 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
7999 !C & - KI - 2.D0*MGI, ZERO)
8000 !C GGCL = MAX(GG-GGNO3, ZERO)
8001 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
8002 !C IF (GGNO3.GT.TINY) THEN
8003 !C IF (GGCL.LE.TINY) HI = ZERO
8004 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
8005 !C ENDIF
8006 !C
8007 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
8008 !C
8009 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
8010 else
8011 del= zero
8012 ENDIF
8013 SO4I = SO4I - DEL
8014 HI = HI - DEL
8015 HSO4I = DEL
8016 !C IF (HI.LE.TINY) HI = SQRT(AKW)
8017 OHI = AKW/HI
8018 !C
8019 IF (HI.LE.TINY) THEN
8020 HI = SQRT(AKW)
8021 OHI = AKW/HI
8022 ENDIF
8023 !C
8024 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
8025 !C
8026 MOLAL(1) = HI
8027 MOLAL(2) = NAI
8028 MOLAL(3) = NH4I
8029 MOLAL(4) = CLI
8030 MOLAL(5) = SO4I
8031 MOLAL(6) = HSO4I
8032 MOLAL(7) = NO3I
8033 MOLAL(8) = CAI
8034 MOLAL(9) = KI
8035 MOLAL(10)= MGI
8036 !C
8037 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
8038 !C
8039 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
8040 CALL CALCACT2p1
8041 ELSE
8042 GOTO 20
8043 ENDIF
8044 10 CONTINUE
8045 !ccc CALL PUSHERR (0002, 'CALCW13') ! WARNING ERROR: NO CONVERGENCE
8046 !C
8047 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
8048 !C
8049 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
8050 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
8051 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
8052 !C
8053 GNH3 = NH4I/HI/A2
8054 GHNO3 = HI*NO3I/A3
8055 GHCL = HI*CLI /A4
8056 !C
8057 GASAQ(1)= NH3AQ
8058 GASAQ(2)= CLAQ
8059 GASAQ(3)= NO3AQ
8060 !C
8061 CNH42S4 = ZERO
8062 CNH4NO3 = ZERO
8063 CNH4CL = ZERO
8064 CNACL = ZERO
8065 CNANO3 = ZERO
8066 CMGSO4 = ZERO
8067 CK2SO4 = ZERO
8068 CCASO4 = MIN (WAER(6), WAER(2))
8069 CCANO32 = ZERO
8070 CKNO3 = ZERO
8071 KCL = ZERO
8072 CMGNO32 = ZERO
8073 CMGCL2 = ZERO
8074 CCACL2 = ZERO
8075 !C
8076 RETURN
8077 !C
8078 !C *** END OF SUBROUTINE CALCW13 ******************************************
8079 !C
8080 END
8081 !C=======================================================================
8082 !C
8083 !C *** ISORROPIA CODE II
8084 !C *** SUBROUTINE CALCW12
8085 !C *** CASE W12
8086 !C
8087 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
8088 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
8089 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
8090 !C 3. SOLIDS POSSIBLE : CaSO4, K2SO4
8091 !C 4. Completely dissolved: CA(NO3)2, CACL2, KNO3, KCL, MGSO4,
8092 !C MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL
8093 !C
8094 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
8095 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
8096 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
8097 !C
8098 !C=======================================================================
8099 !C
8100 SUBROUTINE CALCW122p1
8101 INCLUDE 'module_isrpia_inc.F'
8102 !C
8103 LOGICAL PSCONV9
8104 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
8105 !C
8106 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
8107 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
8108 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
8109 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
8110 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
8111 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
8112 !C
8113 !C *** SETUP PARAMETERS ************************************************
8114 !C
8115 FRST =.TRUE.
8116 CALAIN =.TRUE.
8117 CALAOU =.TRUE.
8118 !C
8119 PSCONV9 =.TRUE.
8120 PSI9O =-GREAT ! GREAT = 1.D10
8121 ROOT9 = ZERO
8122 !C
8123 !C *** CALCULATE INITIAL SOLUTION ***************************************
8124 !C
8125 CALL CALCW1A2p1
8126 !C
8127 CHI9 = CK2SO4 ! SALTS
8128 CHI11 = CCASO4
8129 !C
8130 PSI1 = CNA2SO4 ! SALTS DISSOLVED
8131 PSI5 = CNH4CL
8132 PSI6 = CNH4NO3
8133 PSI7 = CNACL
8134 PSI8 = CNANO3
8135 PSI9 = CK2SO4
8136 PSI10 = CMGSO4
8137 PSI11 = CCASO4
8138 PSI12 = CCANO32
8139 PSI13 = CKNO3
8140 PSI14 = CKCL
8141 PSI15 = CMGNO32
8142 PSI16 = CMGCL2
8143 PSI17 = CCACL2
8144 !C
8145 CALL CALCMR2p1 ! WATER
8146 !C
8147 NAI = WAER(1) ! LIQUID CONCENTRATIONS
8148 SO4I = MAX (WAER(2) - WAER(6), ZERO)
8149 NH4I = WAER(3)
8150 NO3I = WAER(4)
8151 CLI = WAER(5)
8152 CAI = WAER(6)
8153 KI = WAER(7)
8154 MGI = WAER(8)
8155 !C
8156 HSO4I = ZERO
8157 NH3AQ = ZERO
8158 NO3AQ = ZERO
8159 CLAQ = ZERO
8160 !C
8161 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
8162 !C
8163 DO 10 I=1,NSWEEP
8164 !C
8165 A9 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
8166 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
8167 !C
8168 !C POTASSIUM SULFATE
8169 !C
8170 IF (KI*KI*SO4I .GT. A9) THEN
8171 BB =-((WAER(2)-WAER(6)) + WAER(7))
8172 CC = WAER(7)*(WAER(2)-WAER(6)) + 0.25D0*WAER(7)*WAER(7)
8173 DD =-0.25*(WAER(7)*WAER(7)*(WAER(2)-WAER(6)) - A9)
8174 CALL POLY32p1(BB, CC, DD, ROOT9, ISLV)
8175 IF (ISLV.NE.0) ROOT9 = TINY
8176 ROOT9 = MIN (ROOT9, WAER(7)/2.0, (WAER(2)-WAER(6)), CHI9)
8177 ROOT9 = MAX (ROOT9, ZERO)
8178 PSI9 = CHI9 - ROOT9
8179 ENDIF
8180 PSCONV9 = ABS(PSI9-PSI9O) .LE. EPS*PSI9O
8181 PSI9O = PSI9
8182 !C
8183 !C ION CONCENTRATIONS ; CORRECTIONS
8184 !C
8185 KI = MAX (WAER(7) - 2.D0*ROOT9, ZERO)
8186 SO4I = MAX (WAER(2)-WAER(6) - ROOT9, ZERO)
8187 NH4I = WAER(3)
8188 NO3I = WAER(4)
8189 CLI = WAER(5)
8190 CAI = ZERO
8191 NAI = WAER(1)
8192 MGI = WAER(8)
8193 !C
8194 !C SOLUTION ACIDIC OR BASIC?
8195 !C
8196 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
8197 - 2.D0*CAI - KI - 2.D0*MGI
8198 IF (GG.GT.TINY) THEN ! H+ in excess
8199 BB =-GG
8200 CC =-AKW
8201 DD = BB*BB - 4.D0*CC
8202 HI = 0.5D0*(-BB + SQRT(DD))
8203 OHI= AKW/HI
8204 ELSE ! OH- in excess
8205 BB = GG
8206 CC =-AKW
8207 DD = BB*BB - 4.D0*CC
8208 OHI= 0.5D0*(-BB + SQRT(DD))
8209 HI = AKW/OHI
8210 ENDIF
8211 !C
8212 !C UNDISSOCIATED SPECIES EQUILIBRIA
8213 !C
8214 IF (HI.GT.OHI) THEN
8215 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
8216 !C HI = AKW/OHI
8217 !C HSO4I = ZERO
8218 !C ELSE
8219 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
8220 !C & - KI - 2.D0*MGI, ZERO)
8221 !C GGCL = MAX(GG-GGNO3, ZERO)
8222 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
8223 !C IF (GGNO3.GT.TINY) THEN
8224 !C IF (GGCL.LE.TINY) HI = ZERO
8225 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
8226 !C ENDIF
8227 !C
8228 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
8229 !C
8230 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
8231 else
8232 del= zero
8233 ENDIF
8234 SO4I = SO4I - DEL
8235 HI = HI - DEL
8236 HSO4I = DEL
8237 !C IF (HI.LE.TINY) HI = SQRT(AKW)
8238 OHI = AKW/HI
8239 !C
8240 IF (HI.LE.TINY) THEN
8241 HI = SQRT(AKW)
8242 OHI = AKW/HI
8243 ENDIF
8244 !C
8245 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
8246 !C
8247 MOLAL(1) = HI
8248 MOLAL(2) = NAI
8249 MOLAL(3) = NH4I
8250 MOLAL(4) = CLI
8251 MOLAL(5) = SO4I
8252 MOLAL(6) = HSO4I
8253 MOLAL(7) = NO3I
8254 MOLAL(8) = CAI
8255 MOLAL(9) = KI
8256 MOLAL(10)= MGI
8257 !C
8258 !C *** CALCULATE WATER **************************************************
8259 !C
8260 CALL CALCMR2p1
8261 !C
8262 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
8263 !C
8264 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
8265 CALL CALCACT2p1
8266 ELSE
8267 IF (PSCONV9) GOTO 20
8268 ENDIF
8269 10 CONTINUE
8270 !ccc CALL PUSHERR (0002, 'CALCW12') ! WARNING ERROR: NO CONVERGENCE
8271 !C
8272 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
8273 !C
8274 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
8275 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
8276 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
8277 !C
8278 GNH3 = NH4I/HI/A2
8279 GHNO3 = HI*NO3I/A3
8280 GHCL = HI*CLI /A4
8281 !C
8282 GASAQ(1)= NH3AQ
8283 GASAQ(2)= CLAQ
8284 GASAQ(3)= NO3AQ
8285 !C
8286 CNH42S4 = ZERO
8287 CNH4NO3 = ZERO
8288 CNH4CL = ZERO
8289 CNACL = ZERO
8290 CNANO3 = ZERO
8291 CMGSO4 = ZERO
8292 CK2SO4 = CHI9 - PSI9
8293 CCASO4 = MIN (WAER(6), WAER(2))
8294 CCANO32 = ZERO
8295 CKNO3 = ZERO
8296 KCL = ZERO
8297 CMGNO32 = ZERO
8298 CMGCL2 = ZERO
8299 CCACL2 = ZERO
8300 !C
8301 RETURN
8302 !C
8303 !C *** END OF SUBROUTINE CALCW12 ******************************************
8304 !C
8305 END
8306 !C=======================================================================
8307 !C
8308 !C *** ISORROPIA CODE II
8309 !C *** SUBROUTINE CALCW11
8310 !C *** CASE W11
8311 !C
8312 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
8313 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
8314 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
8315 !C 3. SOLIDS POSSIBLE : CaSO4, K2SO4, KNO3
8316 !C 4. Completely dissolved: CA(NO3)2, CACL2, KCL, MGSO4,
8317 !C MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL
8318 !C
8319 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
8320 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
8321 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
8322 !C
8323 !C=======================================================================
8324 !C
8325 SUBROUTINE CALCW112p1
8326 INCLUDE 'module_isrpia_inc.F'
8327 !C
8328 LOGICAL PSCONV9, PSCONV13
8329 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
8330 !C
8331 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
8332 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
8333 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
8334 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
8335 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
8336 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
8337 !C
8338 !C *** SETUP PARAMETERS ************************************************
8339 !C
8340 FRST =.TRUE.
8341 CALAIN =.TRUE.
8342 CALAOU =.TRUE.
8343 !C
8344 PSCONV9 =.TRUE.
8345 PSCONV13=.TRUE.
8346 !C
8347 PSI9O =-GREAT
8348 PSI13O =-GREAT ! GREAT = 1.D10
8349 !C
8350 ROOT9 = ZERO
8351 ROOT13 = ZERO
8352 !C
8353 !C *** CALCULATE INITIAL SOLUTION ***************************************
8354 !C
8355 CALL CALCW1A2p1
8356 !C
8357 CHI9 = CK2SO4 ! SALTS
8358 CHI13 = CKNO3
8359 CHI11 = CCASO4
8360 !C
8361 PSI1 = CNA2SO4 ! SALTS DISSOLVED
8362 PSI5 = CNH4CL
8363 PSI6 = CNH4NO3
8364 PSI7 = CNACL
8365 PSI8 = CNANO3
8366 PSI9 = CK2SO4
8367 PSI10 = CMGSO4
8368 PSI11 = CCASO4
8369 PSI12 = CCANO32
8370 PSI13 = CKNO3
8371 PSI14 = CKCL
8372 PSI15 = CMGNO32
8373 PSI16 = CMGCL2
8374 PSI17 = CCACL2
8375 !C
8376 CALL CALCMR2p1 ! WATER
8377 !C
8378 NAI = WAER(1) ! LIQUID CONCENTRATIONS
8379 SO4I = MAX (WAER(2) - WAER(6), ZERO)
8380 NH4I = WAER(3)
8381 NO3I = WAER(4)
8382 CLI = WAER(5)
8383 CAI = WAER(6)
8384 KI = WAER(7)
8385 MGI = WAER(8)
8386 !C
8387 HSO4I = ZERO
8388 NH3AQ = ZERO
8389 NO3AQ = ZERO
8390 CLAQ = ZERO
8391 !C
8392 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
8393 !C
8394 DO 10 I=1,NSWEEP
8395 !C
8396 A9 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
8397 A13 = XK19 *(WATER/GAMA(19))**2.0 ! KNO3 <==> K+
8398 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
8399 !C
8400 !C POTASSIUM SULFATE
8401 !C
8402 IF (KI*KI*SO4I .GT. A9) THEN
8403 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT13)
8404 CC = (WAER(7)-ROOT13)*(WAER(2)-WAER(6)) + &
8405 0.25D0*(WAER(7)-ROOT13)**2.0
8406 DD =-0.25*((WAER(7)-ROOT13)**2.0*(WAER(2)-WAER(6)) - A9)
8407 CALL POLY32p1(BB, CC, DD, ROOT9, ISLV)
8408 IF (ISLV.NE.0) ROOT9 = TINY
8409 ROOT9 = MIN (ROOT9,WAER(7)/2.0-ROOT13,(WAER(2)-WAER(6)),CHI9)
8410 ROOT9 = MAX (ROOT9, ZERO)
8411 PSI9 = CHI9 - ROOT9
8412 ENDIF
8413 PSCONV9 = ABS(PSI9-PSI9O) .LE. EPS*PSI9O
8414 PSI9O = PSI9
8415 !C
8416 !C POTASSIUM NITRATE
8417 !C
8418 IF (KI*NO3I .GT. A13) THEN
8419 BB =-(WAER(4) + WAER(7) - 2.D0*ROOT9)
8420 CC = WAER(4)*(WAER(7) - 2.D0*ROOT9) - A13
8421 DD = SQRT(MAX(BB*BB - 4.D0*CC, ZERO))
8422 ROOT13A= 0.5D0*(-BB-DD)
8423 ROOT13B= 0.5D0*(-BB+DD)
8424 IF (ZERO.LE.ROOT13A) THEN
8425 ROOT13 = ROOT13A
8426 ELSE
8427 ROOT13 = ROOT13B
8428 ENDIF
8429 ROOT13 = MIN(MAX(ROOT13, ZERO), CHI13)
8430 PSI13 = CHI13-ROOT13
8431 ENDIF
8432 PSCONV13 = ABS(PSI13-PSI13O) .LE. EPS*PSI13O
8433 PSI13O = PSI13
8434 !C
8435 !C ION CONCENTRATIONS ; CORRECTIONS
8436 !C
8437 KI = MAX (WAER(7) - 2.D0*ROOT9 - ROOT13, ZERO)
8438 SO4I = MAX (WAER(2)-WAER(6) - ROOT9, ZERO)
8439 NH4I = WAER(3)
8440 NO3I = MAX (WAER(4) - ROOT13, ZERO)
8441 CLI = WAER(5)
8442 CAI = ZERO
8443 NAI = WAER(1)
8444 MGI = WAER(8)
8445 !C
8446 !C SOLUTION ACIDIC OR BASIC?
8447 !C
8448 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
8449 - 2.D0*CAI - KI - 2.D0*MGI
8450 IF (GG.GT.TINY) THEN ! H+ in excess
8451 BB =-GG
8452 CC =-AKW
8453 DD = BB*BB - 4.D0*CC
8454 HI = 0.5D0*(-BB + SQRT(DD))
8455 OHI= AKW/HI
8456 ELSE ! OH- in excess
8457 BB = GG
8458 CC =-AKW
8459 DD = BB*BB - 4.D0*CC
8460 OHI= 0.5D0*(-BB + SQRT(DD))
8461 HI = AKW/OHI
8462 ENDIF
8463 !C
8464 !C UNDISSOCIATED SPECIES EQUILIBRIA
8465 !C
8466 IF (HI.GT.OHI) THEN
8467 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
8468 !C HI = AKW/OHI
8469 !C HSO4I = ZERO
8470 !C ELSE
8471 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
8472 !C & - KI - 2.D0*MGI, ZERO)
8473 !C GGCL = MAX(GG-GGNO3, ZERO)
8474 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
8475 !C IF (GGNO3.GT.TINY) THEN
8476 !C IF (GGCL.LE.TINY) HI = ZERO
8477 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
8478 !C ENDIF
8479 !C
8480 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
8481 !C
8482 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
8483 else
8484 del= zero
8485 ENDIF
8486 SO4I = SO4I - DEL
8487 HI = HI - DEL
8488 HSO4I = DEL
8489 !C IF (HI.LE.TINY) HI = SQRT(AKW)
8490 OHI = AKW/HI
8491 !C
8492 IF (HI.LE.TINY) THEN
8493 HI = SQRT(AKW)
8494 OHI = AKW/HI
8495 ENDIF
8496 !C
8497 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
8498 !C
8499 MOLAL(1) = HI
8500 MOLAL(2) = NAI
8501 MOLAL(3) = NH4I
8502 MOLAL(4) = CLI
8503 MOLAL(5) = SO4I
8504 MOLAL(6) = HSO4I
8505 MOLAL(7) = NO3I
8506 MOLAL(8) = CAI
8507 MOLAL(9) = KI
8508 MOLAL(10)= MGI
8509 !C
8510 !C *** CALCULATE WATER **************************************************
8511 !C
8512 CALL CALCMR2p1
8513 !C
8514 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
8515 !C
8516 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
8517 CALL CALCACT2p1
8518 ELSE
8519 IF (PSCONV9 .AND. PSCONV13) GOTO 20
8520 ENDIF
8521 10 CONTINUE
8522 !ccc CALL PUSHERR (0002, 'CALCW11') ! WARNING ERROR: NO CONVERGENCE
8523 !C
8524 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
8525 !C
8526 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
8527 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
8528 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
8529 !C
8530 GNH3 = NH4I/HI/A2
8531 GHNO3 = HI*NO3I/A3
8532 GHCL = HI*CLI /A4
8533 !C
8534 GASAQ(1)= NH3AQ
8535 GASAQ(2)= CLAQ
8536 GASAQ(3)= NO3AQ
8537 !C
8538 CNH42S4 = ZERO
8539 CNH4NO3 = ZERO
8540 CNH4CL = ZERO
8541 CNACL = ZERO
8542 CNANO3 = ZERO
8543 CMGSO4 = ZERO
8544 CK2SO4 = CHI9 - PSI9
8545 CCASO4 = MIN (WAER(6), WAER(2))
8546 CCANO32 = ZERO
8547 CKNO3 = CHI13 - PSI13
8548 KCL = ZERO
8549 CMGNO32 = ZERO
8550 CMGCL2 = ZERO
8551 CCACL2 = ZERO
8552 !C
8553 RETURN
8554 !C
8555 !C *** END OF SUBROUTINE CALCW11 ******************************************
8556 !C
8557 END
8558 !C=======================================================================
8559 !C
8560 !C *** ISORROPIA CODE II
8561 !C *** SUBROUTINE CALCW10
8562 !C *** CASE W10
8563 !C
8564 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
8565 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
8566 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
8567 !C 3. SOLIDS POSSIBLE : CaSO4, K2SO4, KNO3, MGSO4
8568 !C 4. Completely dissolved: CA(NO3)2, CACL2, KCL,
8569 !C MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL
8570 !C
8571 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
8572 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
8573 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
8574 !C
8575 !C=======================================================================
8576 !C
8577 SUBROUTINE CALCW102p1
8578 INCLUDE 'module_isrpia_inc.F'
8579 !C
8580 LOGICAL PSCONV9, PSCONV13
8581 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
8582 !C
8583 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
8584 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
8585 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
8586 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
8587 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
8588 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
8589 !C
8590 !C *** SETUP PARAMETERS ************************************************
8591 !C
8592 FRST =.TRUE.
8593 CALAIN =.TRUE.
8594 CALAOU =.TRUE.
8595 !C
8596 PSCONV9 =.TRUE.
8597 PSCONV13=.TRUE.
8598 !C
8599 PSI9O =-GREAT
8600 PSI13O =-GREAT ! GREAT = 1.D10
8601 !C
8602 ROOT9 = ZERO
8603 ROOT13 = ZERO
8604 !C
8605 !C *** CALCULATE INITIAL SOLUTION ***************************************
8606 !C
8607 CALL CALCW1A2p1
8609 !C
8610 CHI9 = CK2SO4 ! SALTS
8611 CHI13 = CKNO3
8612 CHI10 = CMGSO4
8613 CHI11 = CCASO4
8614 !C
8615 PSI1 = CNA2SO4 ! SALTS DISSOLVED
8616 PSI5 = CNH4CL
8617 PSI6 = CNH4NO3
8618 PSI7 = CNACL
8619 PSI8 = CNANO3
8620 PSI9 = CK2SO4
8621 PSI10 = CMGSO4
8622 PSI11 = CCASO4
8623 PSI12 = CCANO32
8624 PSI13 = CKNO3
8625 PSI14 = CKCL
8626 PSI15 = CMGNO32
8627 PSI16 = CMGCL2
8628 PSI17 = CCACL2
8629 !C
8630 CALL CALCMR2p1 ! WATER
8631 !C
8632 NAI = WAER(1) ! LIQUID CONCENTRATIONS
8633 SO4I = MAX (WAER(2) - WAER(6), ZERO)
8634 NH4I = WAER(3)
8635 NO3I = WAER(4)
8636 CLI = WAER(5)
8637 CAI = WAER(6)
8638 KI = WAER(7)
8639 MGI = WAER(8)
8640 !C
8641 HSO4I = ZERO
8642 NH3AQ = ZERO
8643 NO3AQ = ZERO
8644 CLAQ = ZERO
8645 !C
8646 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
8647 !C
8648 DO 10 I=1,NSWEEP
8649 !C
8650 A9 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
8651 A13 = XK19 *(WATER/GAMA(19))**2.0 ! KNO3 <==> K+
8652 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
8653 !C
8654 !C POTASSIUM SULFATE
8655 !C
8656 IF (KI*KI*SO4I .GT. A9) THEN
8657 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT13)
8658 CC = (WAER(7)-ROOT13)*(WAER(2)-WAER(6)) + &
8659 0.25D0*(WAER(7)-ROOT13)**2.0
8660 DD =-0.25*((WAER(7)-ROOT13)**2.0*(WAER(2)-WAER(6)) - A9)
8661 CALL POLY32p1(BB, CC, DD, ROOT9, ISLV)
8662 IF (ISLV.NE.0) ROOT9 = TINY
8663 ROOT9 = MIN (ROOT9,WAER(7)/2.0-ROOT13,(WAER(2)-WAER(6)),CHI9)
8664 ROOT9 = MAX (ROOT9, ZERO)
8665 PSI9 = CHI9 - ROOT9
8666 ENDIF
8667 PSCONV9 = ABS(PSI9-PSI9O) .LE. EPS*PSI9O
8668 PSI9O = PSI9
8669 !C
8670 !C POTASSIUM NITRATE
8671 !C
8672 IF (KI*NO3I .GT. A13) THEN
8673 BB =-(WAER(4) + WAER(7) - 2.D0*ROOT9)
8674 CC = WAER(4)*(WAER(7) - 2.D0*ROOT9) - A13
8675 DD = SQRT(MAX(BB*BB - 4.D0*CC, ZERO))
8676 ROOT13A= 0.5D0*(-BB-DD)
8677 ROOT13B= 0.5D0*(-BB+DD)
8678 IF (ZERO.LE.ROOT13A) THEN
8679 ROOT13 = ROOT13A
8680 ELSE
8681 ROOT13 = ROOT13B
8682 ENDIF
8683 ROOT13 = MIN(MAX(ROOT13, ZERO), CHI13)
8684 PSI13 = CHI13-ROOT13
8685 ENDIF
8686 PSCONV13 = ABS(PSI13-PSI13O) .LE. EPS*PSI13O
8687 PSI13O = PSI13
8688 !C
8689 !C ION CONCENTRATIONS ; CORRECTIONS
8690 !C
8691 KI = MAX (WAER(7) - 2.D0*ROOT9 - ROOT13, ZERO)
8692 SO4I = MAX (WAER(2)-WAER(6) - ROOT9, ZERO)
8693 NH4I = WAER(3)
8694 NO3I = MAX (WAER(4) - ROOT13, ZERO)
8695 CLI = WAER(5)
8696 CAI = ZERO
8697 NAI = WAER(1)
8698 MGI = WAER(8)
8699 !C
8700 !C SOLUTION ACIDIC OR BASIC?
8701 !C
8702 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
8703 - 2.D0*CAI - KI - 2.D0*MGI
8704 IF (GG.GT.TINY) THEN ! H+ in excess
8705 BB =-GG
8706 CC =-AKW
8707 DD = BB*BB - 4.D0*CC
8708 HI = 0.5D0*(-BB + SQRT(DD))
8709 OHI= AKW/HI
8710 ELSE ! OH- in excess
8711 BB = GG
8712 CC =-AKW
8713 DD = BB*BB - 4.D0*CC
8714 OHI= 0.5D0*(-BB + SQRT(DD))
8715 HI = AKW/OHI
8716 ENDIF
8717 !C
8718 !C UNDISSOCIATED SPECIES EQUILIBRIA
8719 !C
8720 IF (HI.GT.OHI) THEN
8721 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
8722 !C HI = AKW/OHI
8723 !C HSO4I = ZERO
8724 !C ELSE
8725 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
8726 !C & - KI - 2.D0*MGI, ZERO)
8727 !C GGCL = MAX(GG-GGNO3, ZERO)
8728 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
8729 !C IF (GGNO3.GT.TINY) THEN
8730 !C IF (GGCL.LE.TINY) HI = ZERO
8731 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
8732 !C ENDIF
8733 !C
8734 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
8735 !C
8736 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
8737 else
8738 del= zero
8739 ENDIF
8740 SO4I = SO4I - DEL
8741 HI = HI - DEL
8742 HSO4I = DEL
8743 !C IF (HI.LE.TINY) HI = SQRT(AKW)
8744 OHI = AKW/HI
8745 !C
8746 IF (HI.LE.TINY) THEN
8747 HI = SQRT(AKW)
8748 OHI = AKW/HI
8749 ENDIF
8750 !C
8751 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
8752 !C
8753 MOLAL(1) = HI
8754 MOLAL(2) = NAI
8755 MOLAL(3) = NH4I
8756 MOLAL(4) = CLI
8757 MOLAL(5) = SO4I
8758 MOLAL(6) = HSO4I
8759 MOLAL(7) = NO3I
8760 MOLAL(8) = CAI
8761 MOLAL(9) = KI
8762 MOLAL(10)= MGI
8763 !C
8764 !C *** CALCULATE WATER **************************************************
8765 !C
8766 CALL CALCMR2p1
8767 !C
8768 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
8769 !C
8770 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
8771 CALL CALCACT2p1
8772 ELSE
8773 IF (PSCONV9 .AND. PSCONV13) GOTO 20
8774 ENDIF
8775 10 CONTINUE
8776 !ccc CALL PUSHERR (0002, 'CALCW10') ! WARNING ERROR: NO CONVERGENCE
8777 !C
8778 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
8779 !C
8780 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
8781 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
8782 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
8783 !C
8784 GNH3 = NH4I/HI/A2
8785 GHNO3 = HI*NO3I/A3
8786 GHCL = HI*CLI /A4
8787 !C
8788 GASAQ(1)= NH3AQ
8789 GASAQ(2)= CLAQ
8790 GASAQ(3)= NO3AQ
8791 !C
8792 CNH42S4 = ZERO
8793 CNH4NO3 = ZERO
8794 CNH4CL = ZERO
8795 CNACL = ZERO
8796 CNANO3 = ZERO
8797 CMGSO4 = ZERO
8798 CK2SO4 = CHI9 - PSI9
8799 CCASO4 = MIN (WAER(6), WAER(2))
8800 CCANO32 = ZERO
8801 CKNO3 = CHI13 - PSI13
8802 KCL = ZERO
8803 CMGNO32 = ZERO
8804 CMGCL2 = ZERO
8805 CCACL2 = ZERO
8806 !C
8807 RETURN
8808 !C
8809 !C *** END OF SUBROUTINE CALCW10 ******************************************
8810 !C
8811 END
8812 !C=======================================================================
8813 !C
8814 !C *** ISORROPIA CODE II
8815 !C *** SUBROUTINE CALCW9
8816 !C *** CASE W9
8817 !C
8818 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
8819 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
8820 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
8821 !C 3. SOLIDS POSSIBLE : CaSO4, K2SO4, KNO3, MGSO4, KCL
8822 !C 4. Completely dissolved: CA(NO3)2, CACL2,
8823 !C MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL
8824 !C
8825 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
8826 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
8827 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
8828 !C
8829 !C=======================================================================
8830 !C
8831 SUBROUTINE CALCW92p1
8832 INCLUDE 'module_isrpia_inc.F'
8833 !C
8834 LOGICAL PSCONV9, PSCONV13, PSCONV14
8835 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
8836 !C
8837 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
8838 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
8839 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
8840 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
8841 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
8842 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
8843 !C
8844 !C *** SETUP PARAMETERS ************************************************
8845 !C
8846 FRST =.TRUE.
8847 CALAIN =.TRUE.
8848 CALAOU =.TRUE.
8849 !C
8850 PSCONV9 =.TRUE.
8851 PSCONV13=.TRUE.
8852 PSCONV14=.TRUE.
8853 !C
8854 PSI9O =-GREAT
8855 PSI13O =-GREAT
8856 PSI14O =-GREAT ! GREAT = 1.D10
8857 !C
8858 ROOT9 = ZERO
8859 ROOT13 = ZERO
8860 ROOT14 = ZERO
8861 !C
8862 !C *** CALCULATE INITIAL SOLUTION ***************************************
8863 !C
8864 CALL CALCW1A2p1
8865 !C
8866 CHI9 = CK2SO4 ! SALTS
8867 CHI13 = CKNO3
8868 CHI10 = CMGSO4
8869 CHI14 = CKCL
8870 CHI11 = CCASO4
8871 !C
8872 PSI1 = CNA2SO4 ! SALTS DISSOLVED
8873 PSI5 = CNH4CL
8874 PSI6 = CNH4NO3
8875 PSI7 = CNACL
8876 PSI8 = CNANO3
8877 PSI9 = CK2SO4
8878 PSI10 = CMGSO4
8879 PSI11 = CCASO4
8880 PSI12 = CCANO32
8881 PSI13 = CKNO3
8882 PSI14 = CKCL
8883 PSI15 = CMGNO32
8884 PSI16 = CMGCL2
8885 PSI17 = CCACL2
8886 !C
8887 CALL CALCMR2p1 ! WATER
8888 !C
8889 NAI = WAER(1) ! LIQUID CONCENTRATIONS
8890 SO4I = MAX (WAER(2) - WAER(6), ZERO)
8891 NH4I = WAER(3)
8892 NO3I = WAER(4)
8893 CLI = WAER(5)
8894 CAI = WAER(6)
8895 KI = WAER(7)
8896 MGI = WAER(8)
8897 !C
8898 HSO4I = ZERO
8899 NH3AQ = ZERO
8900 NO3AQ = ZERO
8901 CLAQ = ZERO
8902 !C
8903 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
8904 !C
8905 DO 10 I=1,NSWEEP
8906 !C
8907 A9 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
8908 A13 = XK19 *(WATER/GAMA(19))**2.0 ! KNO3 <==> K+
8909 A14 = XK20 *(WATER/GAMA(20))**2.0 ! KCL <==> K+
8910 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
8911 !C
8912 !C POTASSIUM SULFATE
8913 !C
8914 IF (KI*KI*SO4I .GT. A9) THEN
8915 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT13 - ROOT14)
8916 CC = (WAER(7)-ROOT13-ROOT14)*(WAER(2)-WAER(6)) + &
8917 0.25D0*(WAER(7)-ROOT13-ROOT14)**2.0
8918 DD =-0.25*((WAER(7)-ROOT13-ROOT14)**2.0*(WAER(2)-WAER(6)) - A9)
8919 CALL POLY32p1(BB, CC, DD, ROOT9, ISLV)
8920 IF (ISLV.NE.0) ROOT9 = TINY
8921 ROOT9 = MIN (ROOT9, WAER(7)/2.0-ROOT13-ROOT14, &
8922 (WAER(2)-WAER(6)), CHI9)
8923 ROOT9 = MAX (ROOT9, ZERO)
8924 PSI9 = CHI9 - ROOT9
8925 ENDIF
8926 PSCONV9 = ABS(PSI9-PSI9O) .LE. EPS*PSI9O
8927 PSI9O = PSI9
8928 !C
8929 !C POTASSIUM NITRATE
8930 !C
8931 IF (KI*NO3I .GT. A13) THEN
8932 BB =-(WAER(4) + WAER(7) - 2.D0*ROOT9 - ROOT14)
8933 CC = WAER(4)*(WAER(7) - 2.D0*ROOT9 - ROOT14) - A13
8934 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
8935 ROOT13A= 0.5D0*(-BB-DD)
8936 ROOT13B= 0.5D0*(-BB+DD)
8937 IF (ZERO.LE.ROOT13A) THEN
8938 ROOT13 = ROOT13A
8939 ELSE
8940 ROOT13 = ROOT13B
8941 ENDIF
8942 ROOT13 = MIN(MAX(ROOT13, ZERO), CHI13)
8943 PSI13 = CHI13-ROOT13
8944 ENDIF
8945 PSCONV13 = ABS(PSI13-PSI13O) .LE. EPS*PSI13O
8946 PSI13O = PSI13
8947 !C
8948 !C POTASSIUM CLORIDE
8949 !C
8950 IF (KI*CLI .GT. A14) THEN
8951 BB =-(WAER(5) + WAER(7) - 2.D0*ROOT9 - ROOT13)
8952 CC = WAER(5)*(WAER(7) - 2.D0*ROOT9 - ROOT13) - A14
8953 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
8954 ROOT14A= 0.5D0*(-BB-DD)
8955 ROOT14B= 0.5D0*(-BB+DD)
8956 IF (ZERO.LE.ROOT14A) THEN
8957 ROOT14 = ROOT14A
8958 ELSE
8959 ROOT14 = ROOT14B
8960 ENDIF
8961 ROOT14 = MIN(MAX(ROOT14, ZERO), CHI14)
8962 PSI14 = CHI14-ROOT14
8963 ENDIF
8964 PSCONV14 = ABS(PSI14-PSI14O) .LE. EPS*PSI14O
8965 PSI14O = PSI14
8966 !C
8967 !C ION CONCENTRATIONS ; CORRECTIONS
8968 !C
8969 KI = MAX (WAER(7) - 2.D0*ROOT9 - ROOT13 - ROOT14, ZERO)
8970 SO4I = MAX (WAER(2)-WAER(6) - ROOT9, ZERO)
8971 NH4I = WAER(3)
8972 NO3I = MAX (WAER(4) - ROOT13, ZERO)
8973 CLI = MAX (WAER(5) - ROOT14, ZERO)
8974 CAI = ZERO
8975 NAI = WAER(1)
8976 MGI = WAER(8)
8977 !C
8978 !C SOLUTION ACIDIC OR BASIC?
8979 !C
8980 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
8981 - 2.D0*CAI - KI - 2.D0*MGI
8982 IF (GG.GT.TINY) THEN ! H+ in excess
8983 BB =-GG
8984 CC =-AKW
8985 DD = BB*BB - 4.D0*CC
8986 HI = 0.5D0*(-BB + SQRT(DD))
8987 OHI= AKW/HI
8988 ELSE ! OH- in excess
8989 BB = GG
8990 CC =-AKW
8991 DD = BB*BB - 4.D0*CC
8992 OHI= 0.5D0*(-BB + SQRT(DD))
8993 HI = AKW/OHI
8994 ENDIF
8995 !C
8996 !C UNDISSOCIATED SPECIES EQUILIBRIA
8997 !C
8998 IF (HI.GT.OHI) THEN
8999 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
9000 !C HI = AKW/OHI
9001 !C HSO4I = ZERO
9002 !C ELSE
9003 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
9004 !C & - KI - 2.D0*MGI, ZERO)
9005 !C GGCL = MAX(GG-GGNO3, ZERO)
9006 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
9007 !C IF (GGNO3.GT.TINY) THEN
9008 !C IF (GGCL.LE.TINY) HI = ZERO
9009 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
9010 !C ENDIF
9011 !C
9012 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
9013 !C
9014 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
9015 else
9016 del= zero
9017 ENDIF
9018 SO4I = SO4I - DEL
9019 HI = HI - DEL
9020 HSO4I = DEL
9021 !C IF (HI.LE.TINY) HI = SQRT(AKW)
9022 OHI = AKW/HI
9023 !C
9024 IF (HI.LE.TINY) THEN
9025 HI = SQRT(AKW)
9026 OHI = AKW/HI
9027 ENDIF
9028 !C
9029 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
9030 !C
9031 MOLAL(1) = HI
9032 MOLAL(2) = NAI
9033 MOLAL(3) = NH4I
9034 MOLAL(4) = CLI
9035 MOLAL(5) = SO4I
9036 MOLAL(6) = HSO4I
9037 MOLAL(7) = NO3I
9038 MOLAL(8) = CAI
9039 MOLAL(9) = KI
9040 MOLAL(10)= MGI
9041 !C
9042 !C *** CALCULATE WATER **************************************************
9043 !C
9044 CALL CALCMR2p1
9045 !C
9046 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
9047 !C
9048 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
9049 CALL CALCACT2p1
9050 ELSE
9051 IF (PSCONV9 .AND. PSCONV13 .AND. PSCONV14) GOTO 20
9052 ENDIF
9053 10 CONTINUE
9054 !ccc CALL PUSHERR (0002, 'CALCW9') ! WARNING ERROR: NO CONVERGENCE
9055 !C
9056 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
9057 !C
9058 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
9059 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
9060 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
9061 !C
9062 GNH3 = NH4I/HI/A2
9063 GHNO3 = HI*NO3I/A3
9064 GHCL = HI*CLI /A4
9065 !C
9066 GASAQ(1)= NH3AQ
9067 GASAQ(2)= CLAQ
9068 GASAQ(3)= NO3AQ
9069 !C
9070 CNH42S4 = ZERO
9071 CNH4NO3 = ZERO
9072 CNH4CL = ZERO
9073 CNACL = ZERO
9074 CNANO3 = ZERO
9075 CMGSO4 = ZERO
9076 CK2SO4 = CHI9 - PSI9
9077 CCASO4 = MIN (WAER(6), WAER(2))
9078 CCANO32 = ZERO
9079 CKNO3 = CHI13 - PSI13
9080 KCL = CHI14 - PSI14
9081 CMGNO32 = ZERO
9082 CMGCL2 = ZERO
9083 CCACL2 = ZERO
9084 !C
9085 RETURN
9086 !C
9087 !C *** END OF SUBROUTINE CALCW9 ******************************************
9088 !C
9089 END
9090 !C=======================================================================
9091 !C
9092 !C *** ISORROPIA CODE II
9093 !C *** SUBROUTINE CALCW8
9094 !C *** CASE W8
9095 !C
9096 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
9097 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
9098 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
9099 !C 3. SOLIDS POSSIBLE : CaSO4, K2SO4, KNO3, MGSO4, KCL, NH4CL
9100 !C 4. Completely dissolved: CA(NO3)2, CACL2,
9101 !C MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3
9102 !C
9103 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
9104 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
9105 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
9106 !C
9107 !C=======================================================================
9108 !C
9109 SUBROUTINE CALCW82p1
9110 INCLUDE 'module_isrpia_inc.F'
9111 !C
9112 LOGICAL PSCONV9, PSCONV13, PSCONV14, PSCONV5
9113 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
9114 !C
9115 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
9116 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
9117 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
9118 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
9119 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
9120 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
9121 !C
9122 !C *** SETUP PARAMETERS ************************************************
9123 !C
9124 FRST =.TRUE.
9125 CALAIN =.TRUE.
9126 CALAOU =.TRUE.
9127 !C
9128 PSCONV9 =.TRUE.
9129 PSCONV13=.TRUE.
9130 PSCONV14=.TRUE.
9131 PSCONV5 =.TRUE.
9132 !C
9133 PSI9O =-GREAT
9134 PSI13O =-GREAT
9135 PSI14O =-GREAT
9136 PSI5O =-GREAT ! GREAT = 1.D10
9137 !C
9138 ROOT9 = ZERO
9139 ROOT13 = ZERO
9140 ROOT14 = ZERO
9141 ROOT5 = ZERO
9142 !C
9143 !C *** CALCULATE INITIAL SOLUTION ***************************************
9144 !C
9145 CALL CALCW1A2p1
9146 !C
9147 CHI9 = CK2SO4 ! SALTS
9148 CHI13 = CKNO3
9149 CHI10 = CMGSO4
9150 CHI14 = CKCL
9151 CHI5 = CNH4CL
9152 CHI11 = CCASO4
9153 !C
9154 PSI1 = CNA2SO4 ! SALTS DISSOLVED
9155 PSI5 = CNH4CL
9156 PSI6 = CNH4NO3
9157 PSI7 = CNACL
9158 PSI8 = CNANO3
9159 PSI9 = CK2SO4
9160 PSI10 = CMGSO4
9161 PSI11 = CCASO4
9162 PSI12 = CCANO32
9163 PSI13 = CKNO3
9164 PSI14 = CKCL
9165 PSI15 = CMGNO32
9166 PSI16 = CMGCL2
9167 PSI17 = CCACL2
9168 !C
9169 CALL CALCMR2p1 ! WATER
9170 !C
9171 NAI = WAER(1) ! LIQUID CONCENTRATIONS
9172 SO4I = MAX (WAER(2) - WAER(6), ZERO)
9173 NH4I = WAER(3)
9174 NO3I = WAER(4)
9175 CLI = WAER(5)
9176 CAI = WAER(6)
9177 KI = WAER(7)
9178 MGI = WAER(8)
9179 !C
9180 HSO4I = ZERO
9181 NH3AQ = ZERO
9182 NO3AQ = ZERO
9183 CLAQ = ZERO
9184 !C
9185 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
9186 !C
9187 DO 10 I=1,NSWEEP
9188 !C
9189 A9 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
9190 A13 = XK19 *(WATER/GAMA(19))**2.0 ! KNO3 <==> K+
9191 A14 = XK20 *(WATER/GAMA(20))**2.0 ! KCL <==> K+
9192 A5 = XK14*(WATER/GAMA(6))**2.0 ! NH4Cl <==> NH4+
9193 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
9194 !C
9195 !C POTASSIUM SULFATE
9196 !C
9197 IF (KI*KI*SO4I .GT. A9) THEN
9198 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT13 - ROOT14)
9199 CC = (WAER(7)-ROOT13-ROOT14)*(WAER(2)-WAER(6)) + &
9200 0.25D0*(WAER(7)-ROOT13-ROOT14)**2.0
9201 DD =-0.25*((WAER(7)-ROOT13-ROOT14)**2.0*(WAER(2)-WAER(6)) - A9)
9202 CALL POLY32p1(BB, CC, DD, ROOT9, ISLV)
9203 IF (ISLV.NE.0) ROOT9 = TINY
9204 ROOT9 = MIN (ROOT9, WAER(7)/2.0-ROOT13-ROOT14, &
9205 (WAER(2)-WAER(6)), CHI9)
9206 ROOT9 = MAX (ROOT9, ZERO)
9207 PSI9 = CHI9 - ROOT9
9208 ENDIF
9209 PSCONV9 = ABS(PSI9-PSI9O) .LE. EPS*PSI9O
9210 PSI9O = PSI9
9211 !C
9212 !C POTASSIUM NITRATE
9213 !C
9214 IF (KI*NO3I .GT. A13) THEN
9215 BB =-(WAER(4) + WAER(7) - 2.D0*ROOT9 - ROOT14)
9216 CC = WAER(4)*(WAER(7) - 2.D0*ROOT9 - ROOT14) - A13
9217 DD = SQRT(MAX(BB*BB - 4.D0*CC, ZERO))
9218 ROOT13A= 0.5D0*(-BB-DD)
9219 ROOT13B= 0.5D0*(-BB+DD)
9220 IF (ZERO.LE.ROOT13A) THEN
9221 ROOT13 = ROOT13A
9222 ELSE
9223 ROOT13 = ROOT13B
9224 ENDIF
9225 ROOT13 = MIN(MAX(ROOT13, ZERO), CHI13)
9226 PSI13 = CHI13-ROOT13
9227 ENDIF
9228 PSCONV13 = ABS(PSI13-PSI13O) .LE. EPS*PSI13O
9229 PSI13O = PSI13
9230 !C
9231 !C POTASSIUM CLORIDE
9232 !C
9233 IF (KI*CLI .GT. A14) THEN
9234 BB =-(WAER(5) - ROOT5 + WAER(7) - 2.D0*ROOT9 - ROOT13)
9235 CC = (WAER(5)-ROOT5)*(WAER(7) - 2.D0*ROOT9 - ROOT13) - A14
9236 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
9237 ROOT14A= 0.5D0*(-BB-DD)
9238 ROOT14B= 0.5D0*(-BB+DD)
9239 IF (ZERO.LE.ROOT14A) THEN
9240 ROOT14 = ROOT14A
9241 ELSE
9242 ROOT14 = ROOT14B
9243 ENDIF
9244 ROOT14 = MIN(MAX(ROOT14, ZERO), CHI14)
9245 PSI14 = CHI14-ROOT14
9246 ENDIF
9247 PSCONV14 = ABS(PSI14-PSI14O) .LE. EPS*PSI14O
9248 PSI14O = PSI14
9249 !C
9250 !C AMMONIUM CLORIDE
9251 !C
9252 IF (NH4I*CLI .GT. A5) THEN
9253 BB =-(WAER(5) + WAER(3) - ROOT14)
9254 CC = (WAER(5)-ROOT14)*WAER(3) - A5
9255 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
9256 ROOT5A = 0.5D0*(-BB-DD)
9257 ROOT5B = 0.5D0*(-BB+DD)
9258 IF (ZERO.LE.ROOT5A) THEN
9259 ROOT5 = ROOT5A
9260 ELSE
9261 ROOT5 = ROOT5B
9262 ENDIF
9263 ROOT5 = MIN(MAX(ROOT5, ZERO), CHI5)
9264 PSI5 = CHI5-ROOT5
9265 ENDIF
9266 PSCONV5 = ABS(PSI5-PSI5O) .LE. EPS*PSI5O
9267 PSI5O = PSI5
9268 !C
9269 !C ION CONCENTRATIONS ; CORRECTIONS
9270 !C
9271 KI = MAX (WAER(7) - 2.D0*ROOT9 - ROOT13 - ROOT14, ZERO)
9272 SO4I = MAX (WAER(2)-WAER(6) - ROOT9, ZERO)
9273 NH4I = MAX (WAER(3) - ROOT5, ZERO)
9274 NO3I = MAX (WAER(4) - ROOT13, ZERO)
9275 CLI = MAX (WAER(5) - ROOT14 - ROOT5, ZERO)
9276 CAI = ZERO
9277 NAI = WAER(1)
9278 MGI = WAER(8)
9279 !C
9280 !C SOLUTION ACIDIC OR BASIC?
9281 !C
9282 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
9283 - 2.D0*CAI - KI - 2.D0*MGI
9284 IF (GG.GT.TINY) THEN ! H+ in excess
9285 BB =-GG
9286 CC =-AKW
9287 DD = BB*BB - 4.D0*CC
9288 HI = 0.5D0*(-BB + SQRT(DD))
9289 OHI= AKW/HI
9290 ELSE ! OH- in excess
9291 BB = GG
9292 CC =-AKW
9293 DD = BB*BB - 4.D0*CC
9294 OHI= 0.5D0*(-BB + SQRT(DD))
9295 HI = AKW/OHI
9296 ENDIF
9297 !C
9298 !C UNDISSOCIATED SPECIES EQUILIBRIA
9299 !C
9300 IF (HI.GT.OHI) THEN
9301 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
9302 !C HI = AKW/OHI
9303 !C HSO4I = ZERO
9304 !C ELSE
9305 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
9306 !C & - KI - 2.D0*MGI, ZERO)
9307 !C GGCL = MAX(GG-GGNO3, ZERO)
9308 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
9309 !C IF (GGNO3.GT.TINY) THEN
9310 !C IF (GGCL.LE.TINY) HI = ZERO
9311 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
9312 !C ENDIF
9313 !C
9314 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
9315 !C
9316 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
9317 else
9318 del= zero
9319 ENDIF
9320 SO4I = SO4I - DEL
9321 HI = HI - DEL
9322 HSO4I = DEL
9323 !C IF (HI.LE.TINY) HI = SQRT(AKW)
9324 OHI = AKW/HI
9325 !C
9326 IF (HI.LE.TINY) THEN
9327 HI = SQRT(AKW)
9328 OHI = AKW/HI
9329 ENDIF
9330 !C
9331 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
9332 !C
9333 MOLAL(1) = HI
9334 MOLAL(2) = NAI
9335 MOLAL(3) = NH4I
9336 MOLAL(4) = CLI
9337 MOLAL(5) = SO4I
9338 MOLAL(6) = HSO4I
9339 MOLAL(7) = NO3I
9340 MOLAL(8) = CAI
9341 MOLAL(9) = KI
9342 MOLAL(10)= MGI
9343 !C
9344 !C *** CALCULATE WATER **************************************************
9345 !C
9346 CALL CALCMR2p1
9347 !C
9348 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
9349 !C
9350 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
9351 CALL CALCACT2p1
9352 ELSE
9353 IF (PSCONV9 .AND. PSCONV13 .AND. PSCONV14 .AND.PSCONV5) GOTO 20
9354 ENDIF
9355 10 CONTINUE
9356 !ccc CALL PUSHERR (0002, 'CALCW8') ! WARNING ERROR: NO CONVERGENCE
9357 !C
9358 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
9359 !C
9360 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
9361 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
9362 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
9363 !C
9364 GNH3 = NH4I/HI/A2
9365 GHNO3 = HI*NO3I/A3
9366 GHCL = HI*CLI /A4
9367 !C
9368 GASAQ(1)= NH3AQ
9369 GASAQ(2)= CLAQ
9370 GASAQ(3)= NO3AQ
9371 !C
9372 CNH42S4 = ZERO
9373 CNH4NO3 = ZERO
9374 CNH4CL = CHI5 - PSI5
9375 CNACL = ZERO
9376 CNANO3 = ZERO
9377 CMGSO4 = ZERO
9378 CK2SO4 = CHI9 - PSI9
9379 CCASO4 = MIN (WAER(6), WAER(2))
9380 CCANO32 = ZERO
9381 CKNO3 = CHI13 - PSI13
9382 KCL = CHI14 - PSI14
9383 CMGNO32 = ZERO
9384 CMGCL2 = ZERO
9385 CCACL2 = ZERO
9386 !C
9387 RETURN
9388 !C
9389 !C *** END OF SUBROUTINE CALCW8 ******************************************
9390 !C
9391 END
9392 !C=======================================================================
9393 !C
9394 !C *** ISORROPIA CODE II
9395 !C *** SUBROUTINE CALCW7
9396 !C *** CASE W7
9397 !C
9398 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
9399 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
9400 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
9401 !C 3. SOLIDS POSSIBLE : CaSO4, K2SO4, KNO3, MGSO4, KCL, NH4CL, NACL
9402 !C 4. Completely dissolved: CA(NO3)2, CACL2,
9403 !C MG(NO3)2, MGCL2, NANO3, NH4NO3
9404 !C
9405 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
9406 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
9407 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
9408 !C
9409 !C=======================================================================
9410 !C
9411 SUBROUTINE CALCW72p1
9412 INCLUDE 'module_isrpia_inc.F'
9413 !C
9414 LOGICAL PSCONV9, PSCONV13, PSCONV14, PSCONV5, PSCONV7
9415 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
9416 !C
9417 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
9418 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
9419 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
9420 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
9421 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
9422 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
9423 !C
9424 !C *** SETUP PARAMETERS ************************************************
9425 !C
9426 FRST =.TRUE.
9427 CALAIN =.TRUE.
9428 CALAOU =.TRUE.
9429 !C
9430 PSCONV9 =.TRUE.
9431 PSCONV13=.TRUE.
9432 PSCONV14=.TRUE.
9433 PSCONV5 =.TRUE.
9434 PSCONV7 =.TRUE.
9435 !C
9436 PSI9O =-GREAT
9437 PSI13O =-GREAT
9438 PSI14O =-GREAT
9439 PSI5O =-GREAT
9440 PSI7O =-GREAT ! GREAT = 1.D10
9441 !C
9442 ROOT9 = ZERO
9443 ROOT13 = ZERO
9444 ROOT14 = ZERO
9445 ROOT5 = ZERO
9446 ROOT7 = ZERO
9447 !C
9448 !C *** CALCULATE INITIAL SOLUTION ***************************************
9449 !C
9450 CALL CALCW1A2p1
9451 !C
9452 CHI9 = CK2SO4 ! SALTS
9453 CHI13 = CKNO3
9454 CHI10 = CMGSO4
9455 CHI14 = CKCL
9456 CHI5 = CNH4CL
9457 CHI7 = CNACL
9458 CHI11 = CCASO4
9459 !C
9460 PSI1 = CNA2SO4 ! SALTS DISSOLVED
9461 PSI5 = CNH4CL
9462 PSI6 = CNH4NO3
9463 PSI7 = CNACL
9464 PSI8 = CNANO3
9465 PSI9 = CK2SO4
9466 PSI10 = CMGSO4
9467 PSI11 = CCASO4
9468 PSI12 = CCANO32
9469 PSI13 = CKNO3
9470 PSI14 = CKCL
9471 PSI15 = CMGNO32
9472 PSI16 = CMGCL2
9473 PSI17 = CCACL2
9474 !C
9475 CALL CALCMR2p1 ! WATER
9476 !C
9477 NAI = WAER(1) ! LIQUID CONCENTRATIONS
9478 SO4I = MAX (WAER(2) - WAER(6), ZERO)
9479 NH4I = WAER(3)
9480 NO3I = WAER(4)
9481 CLI = WAER(5)
9482 CAI = WAER(6)
9483 KI = WAER(7)
9484 MGI = WAER(8)
9485 !C
9486 HSO4I = ZERO
9487 NH3AQ = ZERO
9488 NO3AQ = ZERO
9489 CLAQ = ZERO
9490 !C
9491 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
9492 !C
9493 DO 10 I=1,NSWEEP
9494 !C
9495 A9 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
9496 A13 = XK19 *(WATER/GAMA(19))**2.0 ! KNO3 <==> K+
9497 A14 = XK20 *(WATER/GAMA(20))**2.0 ! KCL <==> K+
9498 A5 = XK14*(WATER/GAMA(6))**2.0 ! NH4Cl <==> NH4+
9499 A7 = XK8 *(WATER/GAMA(1))**2.0 ! NaCl <==> Na+
9500 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
9501 !C
9502 !C POTASSIUM SULFATE
9503 !C
9504 IF (KI*KI*SO4I .GT. A9) THEN
9505 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT13 - ROOT14)
9506 CC = (WAER(7)-ROOT13-ROOT14)*(WAER(2)-WAER(6)) + &
9507 0.25D0*(WAER(7)-ROOT13-ROOT14)**2.0
9508 DD =-0.25*((WAER(7)-ROOT13-ROOT14)**2.0*(WAER(2)-WAER(6)) - A9)
9509 CALL POLY32p1(BB, CC, DD, ROOT9, ISLV)
9510 IF (ISLV.NE.0) ROOT9 = TINY
9511 ROOT9 = MIN (ROOT9, WAER(7)/2.0-ROOT13-ROOT14, &
9512 (WAER(2)-WAER(6)), CHI9)
9513 ROOT9 = MAX (ROOT9, ZERO)
9514 PSI9 = CHI9 - ROOT9
9515 ENDIF
9516 PSCONV9 = ABS(PSI9-PSI9O) .LE. EPS*PSI9O
9517 PSI9O = PSI9
9518 !C
9519 !C POTASSIUM NITRATE
9520 !C
9521 IF (KI*NO3I .GT. A13) THEN
9522 BB =-(WAER(4) + WAER(7) - 2.D0*ROOT9 - ROOT14)
9523 CC = WAER(4)*(WAER(7) - 2.D0*ROOT9 - ROOT14) - A13
9524 DD = SQRT(MAX(BB*BB - 4.D0*CC, ZERO))
9525 ROOT13A= 0.5D0*(-BB-DD)
9526 ROOT13B= 0.5D0*(-BB+DD)
9527 IF (ZERO.LE.ROOT13A) THEN
9528 ROOT13 = ROOT13A
9529 ELSE
9530 ROOT13 = ROOT13B
9531 ENDIF
9532 ROOT13 = MIN(MAX(ROOT13, ZERO), CHI13)
9533 PSI13 = CHI13-ROOT13
9534 ENDIF
9535 PSCONV13 = ABS(PSI13-PSI13O) .LE. EPS*PSI13O
9536 PSI13O = PSI13
9537 !C
9538 !C POTASSIUM CLORIDE
9539 !C
9540 IF (KI*CLI .GT. A14) THEN
9541 BB =-(WAER(5)-ROOT5-ROOT7 + WAER(7)-2.D0*ROOT9-ROOT13)
9542 CC = (WAER(5)-ROOT5-ROOT7)*(WAER(7)-2.D0*ROOT9-ROOT13)-A14
9543 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
9544 ROOT14A= 0.5D0*(-BB-DD)
9545 ROOT14B= 0.5D0*(-BB+DD)
9546 IF (ZERO.LE.ROOT14A) THEN
9547 ROOT14 = ROOT14A
9548 ELSE
9549 ROOT14 = ROOT14B
9550 ENDIF
9551 ROOT14 = MIN(MAX(ROOT14, ZERO), CHI14)
9552 PSI14 = CHI14-ROOT14
9553 ENDIF
9554 PSCONV14 = ABS(PSI14-PSI14O) .LE. EPS*PSI14O
9555 PSI14O = PSI14
9556 !C
9557 !C AMMONIUM CLORIDE
9558 !C
9559 IF (NH4I*CLI .GT. A5) THEN
9560 BB =-(WAER(5) + WAER(3) - ROOT14 - ROOT7)
9561 CC = (WAER(5) - ROOT14 - ROOT7)*WAER(3) - A5
9562 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
9563 ROOT5A = 0.5D0*(-BB-DD)
9564 ROOT5B = 0.5D0*(-BB+DD)
9565 IF (ZERO.LE.ROOT5A) THEN
9566 ROOT5 = ROOT5A
9567 ELSE
9568 ROOT5 = ROOT5B
9569 ENDIF
9570 ROOT5 = MIN(MAX(ROOT5, ZERO), CHI5)
9571 PSI5 = CHI5-ROOT5
9572 ENDIF
9573 PSCONV5 = ABS(PSI5-PSI5O) .LE. EPS*PSI5O
9574 PSI5O = PSI5
9575 !C
9576 !C SODIUM CLORIDE
9577 !C
9578 IF (NAI*CLI .GT. A7) THEN
9579 BB =-(WAER(5) + WAER(1) - ROOT14 - ROOT5)
9580 CC = (WAER(5) - ROOT14 - ROOT5)*WAER(1) - A7
9581 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
9582 ROOT7A = 0.5D0*(-BB-DD)
9583 ROOT7B = 0.5D0*(-BB+DD)
9584 IF (ZERO.LE.ROOT7A) THEN
9585 ROOT7 = ROOT7A
9586 ELSE
9587 ROOT7 = ROOT7B
9588 ENDIF
9589 ROOT7 = MIN(MAX(ROOT7, ZERO), CHI7)
9590 PSI7 = CHI7-ROOT7
9591 ENDIF
9592 PSCONV7 = ABS(PSI7-PSI7O) .LE. EPS*PSI7O
9593 PSI7O = PSI7
9594 !C
9595 !C ION CONCENTRATIONS ; CORRECTIONS
9596 !C
9597 KI = MAX (WAER(7) - 2.D0*ROOT9 - ROOT13 - ROOT14, ZERO)
9598 SO4I = MAX (WAER(2)-WAER(6) - ROOT9, ZERO)
9599 NH4I = MAX (WAER(3) - ROOT5, ZERO)
9600 NO3I = MAX (WAER(4) - ROOT13, ZERO)
9601 CLI = MAX (WAER(5) - ROOT14 - ROOT5 - ROOT7, ZERO)
9602 CAI = ZERO
9603 NAI = MAX (WAER(1) - ROOT7, ZERO)
9604 MGI = WAER(8)
9605 !C
9606 !C SOLUTION ACIDIC OR BASIC?
9607 !C
9608 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
9609 - 2.D0*CAI - KI - 2.D0*MGI
9610 IF (GG.GT.TINY) THEN ! H+ in excess
9611 BB =-GG
9612 CC =-AKW
9613 DD = BB*BB - 4.D0*CC
9614 HI = 0.5D0*(-BB + SQRT(DD))
9615 OHI= AKW/HI
9616 ELSE ! OH- in excess
9617 BB = GG
9618 CC =-AKW
9619 DD = BB*BB - 4.D0*CC
9620 OHI= 0.5D0*(-BB + SQRT(DD))
9621 HI = AKW/OHI
9622 ENDIF
9623 !C
9624 !C UNDISSOCIATED SPECIES EQUILIBRIA
9625 !C
9626 IF (HI.GT.OHI) THEN
9627 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
9628 !C HI = AKW/OHI
9629 !C HSO4I = ZERO
9630 !C ELSE
9631 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
9632 !C & - KI - 2.D0*MGI, ZERO)
9633 !C GGCL = MAX(GG-GGNO3, ZERO)
9634 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
9635 !C IF (GGNO3.GT.TINY) THEN
9636 !C IF (GGCL.LE.TINY) HI = ZERO
9637 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
9638 !C ENDIF
9639 !C
9640 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
9641 !C
9642 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
9643 else
9644 del= zero
9645 ENDIF
9646 SO4I = SO4I - DEL
9647 HI = HI - DEL
9648 HSO4I = DEL
9649 !C IF (HI.LE.TINY) HI = SQRT(AKW)
9650 OHI = AKW/HI
9651 !C
9652 IF (HI.LE.TINY) THEN
9653 HI = SQRT(AKW)
9654 OHI = AKW/HI
9655 ENDIF
9656 !C
9657 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
9658 !C
9659 MOLAL(1) = HI
9660 MOLAL(2) = NAI
9661 MOLAL(3) = NH4I
9662 MOLAL(4) = CLI
9663 MOLAL(5) = SO4I
9664 MOLAL(6) = HSO4I
9665 MOLAL(7) = NO3I
9666 MOLAL(8) = CAI
9667 MOLAL(9) = KI
9668 MOLAL(10)= MGI
9669 !C
9670 !C *** CALCULATE WATER **************************************************
9671 !C
9672 CALL CALCMR2p1
9673 !C
9674 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
9675 !C
9676 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
9677 CALL CALCACT2p1
9678 ELSE
9679 IF (PSCONV9 .AND. PSCONV13 .AND. PSCONV14 .AND. PSCONV5 &
9680 .AND. PSCONV7) GOTO 20
9681 ENDIF
9682 10 CONTINUE
9683 !ccc CALL PUSHERR (0002, 'CALCW7') ! WARNING ERROR: NO CONVERGENCE
9684 !C
9685 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
9686 !C
9687 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
9688 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
9689 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
9690 !C
9691 GNH3 = NH4I/HI/A2
9692 GHNO3 = HI*NO3I/A3
9693 GHCL = HI*CLI /A4
9694 !C
9695 GASAQ(1)= NH3AQ
9696 GASAQ(2)= CLAQ
9697 GASAQ(3)= NO3AQ
9698 !C
9699 CNH42S4 = ZERO
9700 CNH4NO3 = ZERO
9701 CNH4CL = CHI5 - PSI5
9702 CNACL = CHI7 - PSI7
9703 CNANO3 = ZERO
9704 CMGSO4 = ZERO
9705 CK2SO4 = CHI9 - PSI9
9706 CCASO4 = MIN (WAER(6), WAER(2))
9707 CCANO32 = ZERO
9708 CKNO3 = CHI13 - PSI13
9709 KCL = CHI14 - PSI14
9710 CMGNO32 = ZERO
9711 CMGCL2 = ZERO
9712 CCACL2 = ZERO
9713 !C
9714 RETURN
9715 !C
9716 !C *** END OF SUBROUTINE CALCW7 ******************************************
9717 !C
9718 END
9720 !C=======================================================================
9721 !C
9722 !C *** ISORROPIA CODE II
9723 !C *** SUBROUTINE CALCW6
9724 !C *** CASE W6
9725 !C
9726 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
9727 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
9728 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
9729 !C 3. SOLIDS POSSIBLE : CaSO4, K2SO4, KNO3, MGSO4, KCL, NH4CL, NACL, NANO3
9730 !C 4. Completely dissolved: CA(NO3)2, CACL2,
9731 !C MG(NO3)2, MGCL2, NH4NO3
9732 !C
9733 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
9734 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
9735 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
9736 !C
9737 !C=======================================================================
9738 !C
9739 SUBROUTINE CALCW62p1
9740 INCLUDE 'module_isrpia_inc.F'
9741 !C
9742 LOGICAL PSCONV9, PSCONV13, PSCONV14, PSCONV5, PSCONV7, PSCONV8
9743 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
9744 !C
9745 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
9746 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
9747 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
9748 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
9749 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
9750 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
9751 !C
9752 !C *** SETUP PARAMETERS ************************************************
9753 !C
9754 FRST =.TRUE.
9755 CALAIN =.TRUE.
9756 CALAOU =.TRUE.
9757 !C
9758 PSCONV9 =.TRUE.
9759 PSCONV13=.TRUE.
9760 PSCONV14=.TRUE.
9761 PSCONV5 =.TRUE.
9762 PSCONV7 =.TRUE.
9763 PSCONV8 =.TRUE.
9764 !C
9765 PSI9O =-GREAT
9766 PSI13O =-GREAT
9767 PSI14O =-GREAT
9768 PSI5O =-GREAT
9769 PSI7O =-GREAT
9770 PSI8O =-GREAT ! GREAT = 1.D10
9771 !C
9772 ROOT9 = ZERO
9773 ROOT13 = ZERO
9774 ROOT14 = ZERO
9775 ROOT5 = ZERO
9776 ROOT7 = ZERO
9777 ROOT8 = ZERO
9778 !C
9779 !C *** CALCULATE INITIAL SOLUTION ***************************************
9780 !C
9781 CALL CALCW1A2p1
9782 !C
9783 CHI9 = CK2SO4 ! SALTS
9784 CHI13 = CKNO3
9785 CHI10 = CMGSO4
9786 CHI14 = CKCL
9787 CHI5 = CNH4CL
9788 CHI7 = CNACL
9789 CHI8 = CNANO3
9790 CHI11 = CCASO4
9791 !C
9792 PSI1 = CNA2SO4 ! SALTS DISSOLVED
9793 PSI5 = CNH4CL
9794 PSI6 = CNH4NO3
9795 PSI7 = CNACL
9796 PSI8 = CNANO3
9797 PSI9 = CK2SO4
9798 PSI10 = CMGSO4
9799 PSI11 = CCASO4
9800 PSI12 = CCANO32
9801 PSI13 = CKNO3
9802 PSI14 = CKCL
9803 PSI15 = CMGNO32
9804 PSI16 = CMGCL2
9805 PSI17 = CCACL2
9806 !C
9807 CALL CALCMR2p1 ! WATER
9808 !C
9809 NAI = WAER(1) ! LIQUID CONCENTRATIONS
9810 SO4I = MAX (WAER(2) - WAER(6), ZERO)
9811 NH4I = WAER(3)
9812 NO3I = WAER(4)
9813 CLI = WAER(5)
9814 CAI = WAER(6)
9815 KI = WAER(7)
9816 MGI = WAER(8)
9817 !C
9818 HSO4I = ZERO
9819 NH3AQ = ZERO
9820 NO3AQ = ZERO
9821 CLAQ = ZERO
9822 !C
9823 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
9824 !C
9825 DO 10 I=1,NSWEEP
9826 !C
9827 A9 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
9828 A13 = XK19 *(WATER/GAMA(19))**2.0 ! KNO3 <==> K+
9829 A14 = XK20 *(WATER/GAMA(20))**2.0 ! KCL <==> K+
9830 A5 = XK14*(WATER/GAMA(6))**2.0 ! NH4Cl <==> NH4+
9831 A7 = XK8 *(WATER/GAMA(1))**2.0 ! NaCl <==> Na+
9832 A8 = XK9 *(WATER/GAMA(3))**2. ! NaNO3 <==> Na+
9833 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
9834 !C
9835 !C POTASSIUM SULFATE
9836 !C
9837 IF (KI*KI*SO4I .GT. A9) THEN
9838 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT13 - ROOT14)
9839 CC = (WAER(7)-ROOT13-ROOT14)*(WAER(2)-WAER(6)) + &
9840 0.25D0*(WAER(7)-ROOT13-ROOT14)**2.0
9841 DD =-0.25*((WAER(7)-ROOT13-ROOT14)**2.0*(WAER(2)-WAER(6)) - A9)
9842 CALL POLY32p1(BB, CC, DD, ROOT9, ISLV)
9843 IF (ISLV.NE.0) ROOT9 = TINY
9844 ROOT9 = MIN (ROOT9, WAER(7)/2.0-ROOT13-ROOT14, &
9845 (WAER(2)-WAER(6)), CHI9)
9846 ROOT9 = MAX (ROOT9, ZERO)
9847 PSI9 = CHI9 - ROOT9
9848 ENDIF
9849 PSCONV9 = ABS(PSI9-PSI9O) .LE. EPS*PSI9O
9850 PSI9O = PSI9
9851 !C
9852 !C POTASSIUM NITRATE
9853 !C
9854 IF (KI*NO3I .GT. A13) THEN
9855 BB =-(WAER(4) - ROOT8 + WAER(7) - 2.D0*ROOT9 - ROOT14)
9856 CC = (WAER(4)-ROOT8)*(WAER(7) - 2.D0*ROOT9 - ROOT14) - A13
9857 DD = SQRT(MAX(BB*BB - 4.D0*CC, ZERO))
9858 ROOT13A= 0.5D0*(-BB-DD)
9859 ROOT13B= 0.5D0*(-BB+DD)
9860 IF (ZERO.LE.ROOT13A) THEN
9861 ROOT13 = ROOT13A
9862 ELSE
9863 ROOT13 = ROOT13B
9864 ENDIF
9865 ROOT13 = MIN(MAX(ROOT13, ZERO), CHI13)
9866 PSI13 = CHI13-ROOT13
9867 ENDIF
9868 PSCONV13 = ABS(PSI13-PSI13O) .LE. EPS*PSI13O
9869 PSI13O = PSI13
9870 !C
9871 !C POTASSIUM CLORIDE
9872 !C
9873 IF (KI*CLI .GT. A14) THEN
9874 BB =-(WAER(5)-ROOT5-ROOT7 + WAER(7)-2.D0*ROOT9-ROOT13)
9875 CC = (WAER(5)-ROOT5-ROOT7)*(WAER(7)-2.D0*ROOT9-ROOT13)-A14
9876 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
9877 ROOT14A= 0.5D0*(-BB-DD)
9878 ROOT14B= 0.5D0*(-BB+DD)
9879 IF (ZERO.LE.ROOT14A) THEN
9880 ROOT14 = ROOT14A
9881 ELSE
9882 ROOT14 = ROOT14B
9883 ENDIF
9884 ROOT14 = MIN(MAX(ROOT14, ZERO), CHI14)
9885 PSI14 = CHI14-ROOT14
9886 ENDIF
9887 PSCONV14 = ABS(PSI14-PSI14O) .LE. EPS*PSI14O
9888 PSI14O = PSI14
9889 !C
9890 !C AMMONIUM CLORIDE
9891 !C
9892 IF (NH4I*CLI .GT. A5) THEN
9893 BB =-(WAER(5) + WAER(3) - ROOT14 - ROOT7)
9894 CC = (WAER(5) - ROOT14 - ROOT7)*WAER(3) - A5
9895 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
9896 ROOT5A = 0.5D0*(-BB-DD)
9897 ROOT5B = 0.5D0*(-BB+DD)
9898 IF (ZERO.LE.ROOT5A) THEN
9899 ROOT5 = ROOT5A
9900 ELSE
9901 ROOT5 = ROOT5B
9902 ENDIF
9903 ROOT5 = MIN(MAX(ROOT5, ZERO), CHI5)
9904 PSI5 = CHI5-ROOT5
9905 ENDIF
9906 PSCONV5 = ABS(PSI5-PSI5O) .LE. EPS*PSI5O
9907 PSI5O = PSI5
9908 !C
9909 !C SODIUM CLORIDE
9910 !C
9911 IF (NAI*CLI .GT. A7) THEN
9912 BB =-(WAER(5) + WAER(1) - ROOT8 - ROOT14 - ROOT5)
9913 CC = (WAER(5) - ROOT14 - ROOT5)*(WAER(1)-ROOT8) - A7
9914 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
9915 ROOT7A = 0.5D0*(-BB-DD)
9916 ROOT7B = 0.5D0*(-BB+DD)
9917 IF (ZERO.LE.ROOT7A) THEN
9918 ROOT7 = ROOT7A
9919 ELSE
9920 ROOT7 = ROOT7B
9921 ENDIF
9922 ROOT7 = MIN(MAX(ROOT7, ZERO), CHI7)
9923 PSI7 = CHI7-ROOT7
9924 ENDIF
9925 PSCONV7 = ABS(PSI7-PSI7O) .LE. EPS*PSI7O
9926 PSI7O = PSI7
9927 !C
9928 !C SODIUM NITRATE
9929 !C
9930 IF (NAI*NO3I .GT. A8) THEN
9931 BB =-(WAER(4) - ROOT13 + WAER(1) - ROOT7)
9932 CC = (WAER(4) - ROOT13)*(WAER(1)-ROOT7) - A8
9933 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
9934 ROOT8A = 0.5D0*(-BB-DD)
9935 ROOT8B = 0.5D0*(-BB+DD)
9936 IF (ZERO.LE.ROOT8A) THEN
9937 ROOT8 = ROOT8A
9938 ELSE
9939 ROOT8 = ROOT8B
9940 ENDIF
9941 ROOT8 = MIN(MAX(ROOT8, ZERO), CHI8)
9942 PSI8 = CHI8-ROOT8
9943 ENDIF
9944 PSCONV8 = ABS(PSI8-PSI8O) .LE. EPS*PSI8O
9945 PSI8O = PSI8
9946 !C
9947 !C ION CONCENTRATIONS ; CORRECTIONS
9948 !C
9949 KI = MAX (WAER(7) - 2.D0*ROOT9 - ROOT13 - ROOT14, ZERO)
9950 SO4I = MAX (WAER(2)-WAER(6) - ROOT9, ZERO)
9951 NH4I = MAX (WAER(3) - ROOT5, ZERO)
9952 NO3I = MAX (WAER(4) - ROOT13 - ROOT8, ZERO)
9953 CLI = MAX (WAER(5) - ROOT14 - ROOT5 - ROOT7, ZERO)
9954 CAI = ZERO
9955 NAI = MAX (WAER(1) - ROOT7 - ROOT8, ZERO)
9956 MGI = WAER(8)
9957 !C
9958 !C SOLUTION ACIDIC OR BASIC?
9959 !C
9960 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
9961 - 2.D0*CAI - KI - 2.D0*MGI
9962 IF (GG.GT.TINY) THEN ! H+ in excess
9963 BB =-GG
9964 CC =-AKW
9965 DD = BB*BB - 4.D0*CC
9966 HI = 0.5D0*(-BB + SQRT(DD))
9967 OHI= AKW/HI
9968 ELSE ! OH- in excess
9969 BB = GG
9970 CC =-AKW
9971 DD = BB*BB - 4.D0*CC
9972 OHI= 0.5D0*(-BB + SQRT(DD))
9973 HI = AKW/OHI
9974 ENDIF
9975 !C
9976 !C UNDISSOCIATED SPECIES EQUILIBRIA
9977 !C
9978 IF (HI.GT.OHI) THEN
9979 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
9980 !C HI = AKW/OHI
9981 !C HSO4I = ZERO
9982 !C ELSE
9983 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
9984 !C & - KI - 2.D0*MGI, ZERO)
9985 !C GGCL = MAX(GG-GGNO3, ZERO)
9986 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
9987 !C IF (GGNO3.GT.TINY) THEN
9988 !C IF (GGCL.LE.TINY) HI = ZERO
9989 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
9990 !C ENDIF
9991 !C
9992 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
9993 !C
9994 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
9995 else
9996 del= zero
9997 ENDIF
9998 SO4I = SO4I - DEL
9999 HI = HI - DEL
10000 HSO4I = DEL
10001 !C IF (HI.LE.TINY) HI = SQRT(AKW)
10002 OHI = AKW/HI
10003 !C
10004 IF (HI.LE.TINY) THEN
10005 HI = SQRT(AKW)
10006 OHI = AKW/HI
10007 ENDIF
10008 !C
10009 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
10010 !C
10011 MOLAL(1) = HI
10012 MOLAL(2) = NAI
10013 MOLAL(3) = NH4I
10014 MOLAL(4) = CLI
10015 MOLAL(5) = SO4I
10016 MOLAL(6) = HSO4I
10017 MOLAL(7) = NO3I
10018 MOLAL(8) = CAI
10019 MOLAL(9) = KI
10020 MOLAL(10)= MGI
10021 !C
10022 !C *** CALCULATE WATER **************************************************
10023 !C
10024 CALL CALCMR2p1
10025 !C
10026 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
10027 !C
10028 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
10029 CALL CALCACT2p1
10030 ELSE
10031 IF (PSCONV9 .AND. PSCONV13 .AND. PSCONV14 .AND. PSCONV5 &
10032 .AND. PSCONV7 .AND. PSCONV8) GOTO 20
10033 ENDIF
10034 10 CONTINUE
10035 !ccc CALL PUSHERR (0002, 'CALCW6') ! WARNING ERROR: NO CONVERGENCE
10036 !C
10037 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
10038 !C
10039 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
10040 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
10041 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
10042 !C
10043 GNH3 = NH4I/HI/A2
10044 GHNO3 = HI*NO3I/A3
10045 GHCL = HI*CLI /A4
10046 !C
10047 GASAQ(1)= NH3AQ
10048 GASAQ(2)= CLAQ
10049 GASAQ(3)= NO3AQ
10050 !C
10051 CNH42S4 = ZERO
10052 CNH4NO3 = ZERO
10053 CNH4CL = CHI5 - PSI5
10054 CNACL = CHI7 - PSI7
10055 CNANO3 = CHI8 - PSI8
10056 CMGSO4 = ZERO
10057 CK2SO4 = CHI9 - PSI9
10058 CCASO4 = MIN (WAER(6), WAER(2))
10059 CCANO32 = ZERO
10060 CKNO3 = CHI13 - PSI13
10061 KCL = CHI14 - PSI14
10062 CMGNO32 = ZERO
10063 CMGCL2 = ZERO
10064 CCACL2 = ZERO
10065 !C
10066 RETURN
10067 !C
10068 !C *** END OF SUBROUTINE CALCW6 ******************************************
10069 !C
10070 END
10071 !C
10072 !C=======================================================================
10073 !C
10074 !C *** ISORROPIA CODE II
10075 !C *** SUBROUTINE CALCW5
10076 !C *** CASE W5
10077 !C
10078 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
10079 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
10080 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
10081 !C 3. SOLIDS POSSIBLE : CaSO4, K2SO4, KNO3, MGSO4, KCL, NH4CL, NACL, NANO3, NH4NO3
10082 !C 4. Completely dissolved: CA(NO3)2, CACL2,
10083 !C MG(NO3)2, MGCL2
10084 !C
10085 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
10086 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
10087 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
10088 !C
10089 !C=======================================================================
10090 !C
10091 SUBROUTINE CALCW52p1
10092 INCLUDE 'module_isrpia_inc.F'
10093 !C
10094 EXTERNAL CALCW1A2p1, CALCW62p1
10095 !C
10096 !C *** REGIME DEPENDS ON THE EXISTANCE OF WATER AND OF THE RH ************
10097 !C
10098 IF (WAER(4).GT.TINY) THEN ! NO3 EXIST, WATER POSSIBLE
10099 SCASE = 'W5 ; SUBCASE 1'
10100 CALL CALCW5A2p1
10101 SCASE = 'W5 ; SUBCASE 1'
10102 ELSE ! NO3, CL NON EXISTANT
10103 SCASE = 'W1 ; SUBCASE 1'
10104 CALL CALCW1A2p1
10105 SCASE = 'W1 ; SUBCASE 1'
10106 ENDIF
10107 !C
10108 IF (WATER.LE.TINY) THEN
10109 IF (RH.LT.DRMP5) THEN ! ONLY SOLIDS
10110 WATER = TINY
10111 DO 10 I=1,NIONS
10112 MOLAL(I) = ZERO
10113 10 CONTINUE
10114 CALL CALCW1A2p1
10115 SCASE = 'W5 ; SUBCASE 2'
10116 RETURN
10117 ELSE
10118 SCASE = 'W5 ; SUBCASE 3' ! MDRH REGION (CaSO4, K2SO4, KNO3, KCL, MGSO4,
10119 !C NANO3, NACL, NH4NO3, NH4CL)
10120 CALL CALCMDRPII2p1 (RH, DRMP5, DRNH4NO3, CALCW1A2p1, CALCW62p1)
10121 SCASE = 'W5 ; SUBCASE 3'
10122 ENDIF
10123 ENDIF
10124 !C
10125 RETURN
10126 !C
10127 !C *** END OF SUBROUTINE CALCW5 ******************************************
10128 !C
10129 END
10130 !C
10131 !C=======================================================================
10132 !C
10133 !C *** ISORROPIA CODE II
10134 !C *** SUBROUTINE CALCW5A
10135 !C *** CASE W5A
10136 !C
10137 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
10138 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
10139 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
10140 !C 3. SOLIDS POSSIBLE : CaSO4, K2SO4, KNO3, MGSO4, KCL, NH4CL, NACL,
10141 !C NANO3, NH4NO3
10142 !C 4. Completely dissolved: CA(NO3)2, CACL2, MG(NO3)2, MGCL2
10143 !C
10144 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
10145 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
10146 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
10147 !C
10148 !C=======================================================================
10149 !C
10150 SUBROUTINE CALCW5A2p1
10151 INCLUDE 'module_isrpia_inc.F'
10152 !C
10153 LOGICAL PSCONV9, PSCONV13, PSCONV14, PSCONV5, PSCONV7, PSCONV8
10154 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
10155 !C
10156 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
10157 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
10158 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
10159 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
10160 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
10161 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
10162 !C
10163 !C *** SETUP PARAMETERS ************************************************
10164 !C
10165 FRST =.TRUE.
10166 CALAIN =.TRUE.
10167 CALAOU =.TRUE.
10168 !C
10169 PSCONV9 =.TRUE.
10170 PSCONV13=.TRUE.
10171 PSCONV14=.TRUE.
10172 PSCONV5 =.TRUE.
10173 PSCONV7 =.TRUE.
10174 PSCONV8 =.TRUE.
10175 !C
10176 PSI9O =-GREAT
10177 PSI13O =-GREAT
10178 PSI14O =-GREAT
10179 PSI5O =-GREAT
10180 PSI7O =-GREAT
10181 PSI8O =-GREAT ! GREAT = 1.D10
10182 !C
10183 ROOT9 = ZERO
10184 ROOT13 = ZERO
10185 ROOT14 = ZERO
10186 ROOT5 = ZERO
10187 ROOT7 = ZERO
10188 ROOT8 = ZERO
10189 !C
10190 !C *** CALCULATE INITIAL SOLUTION ***************************************
10191 !C
10192 CALL CALCW1A2p1
10193 !C
10194 CHI9 = CK2SO4 ! SALTS
10195 CHI13 = CKNO3
10196 CHI10 = CMGSO4
10197 CHI14 = CKCL
10198 CHI5 = CNH4CL
10199 CHI7 = CNACL
10200 CHI8 = CNANO3
10201 CHI6 = CNH4NO3
10202 CHI11 = CCASO4
10203 !C
10204 PSI1 = CNA2SO4 ! SALTS DISSOLVED
10205 PSI5 = CNH4CL
10206 PSI6 = CNH4NO3
10207 PSI7 = CNACL
10208 PSI8 = CNANO3
10209 PSI9 = CK2SO4
10210 PSI10 = CMGSO4
10211 PSI11 = CCASO4
10212 PSI12 = CCANO32
10213 PSI13 = CKNO3
10214 PSI14 = CKCL
10215 PSI15 = CMGNO32
10216 PSI16 = CMGCL2
10217 PSI17 = CCACL2
10218 !C
10219 CALL CALCMR2p1 ! WATER
10220 !C
10221 NAI = WAER(1) ! LIQUID CONCENTRATIONS
10222 SO4I = MAX (WAER(2) - WAER(6), ZERO)
10223 NH4I = WAER(3)
10224 NO3I = WAER(4)
10225 CLI = WAER(5)
10226 CAI = WAER(6)
10227 KI = WAER(7)
10228 MGI = WAER(8)
10229 !C
10230 HSO4I = ZERO
10231 NH3AQ = ZERO
10232 NO3AQ = ZERO
10233 CLAQ = ZERO
10234 !C
10235 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
10236 !C
10237 DO 10 I=1,NSWEEP
10238 !C
10239 A9 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
10240 A13 = XK19 *(WATER/GAMA(19))**2.0 ! KNO3 <==> K+
10241 A14 = XK20 *(WATER/GAMA(20))**2.0 ! KCL <==> K+
10242 A5 = XK14*(WATER/GAMA(6))**2.0 ! NH4Cl <==> NH4+
10243 A7 = XK8 *(WATER/GAMA(1))**2.0 ! NaCl <==> Na+
10244 A8 = XK9 *(WATER/GAMA(3))**2. ! NaNO3 <==> Na+
10245 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
10246 !C
10247 !C POTASSIUM SULFATE
10248 !C
10249 IF (KI*KI*SO4I .GT. A9) THEN
10250 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT13 - ROOT14)
10251 CC = (WAER(7)-ROOT13-ROOT14)*(WAER(2)-WAER(6)) + &
10252 0.25D0*(WAER(7)-ROOT13-ROOT14)**2.0
10253 DD =-0.25*((WAER(7)-ROOT13-ROOT14)**2.0*(WAER(2)-WAER(6)) - A9)
10254 CALL POLY32p1(BB, CC, DD, ROOT9, ISLV)
10255 IF (ISLV.NE.0) ROOT9 = TINY
10256 ROOT9 = MIN (ROOT9, WAER(7)/2.0-ROOT13-ROOT14, &
10257 (WAER(2)-WAER(6)), CHI9)
10258 ROOT9 = MAX (ROOT9, ZERO)
10259 PSI9 = CHI9 - ROOT9
10260 ENDIF
10261 PSCONV9 = ABS(PSI9-PSI9O) .LE. EPS*PSI9O
10262 PSI9O = PSI9
10263 !C
10264 !C POTASSIUM NITRATE
10265 !C
10266 IF (KI*NO3I .GT. A13) THEN
10267 BB =-(WAER(4) - ROOT8 + WAER(7) - 2.D0*ROOT9 - ROOT14)
10268 CC = (WAER(4)-ROOT8)*(WAER(7) - 2.D0*ROOT9 - ROOT14) - A13
10269 DD = SQRT(MAX(BB*BB - 4.D0*CC, ZERO))
10270 ROOT13A= 0.5D0*(-BB-DD)
10271 ROOT13B= 0.5D0*(-BB+DD)
10272 IF (ZERO.LE.ROOT13A) THEN
10273 ROOT13 = ROOT13A
10274 ELSE
10275 ROOT13 = ROOT13B
10276 ENDIF
10277 ROOT13 = MIN(MAX(ROOT13, ZERO), CHI13)
10278 PSI13 = CHI13-ROOT13
10279 ENDIF
10280 PSCONV13 = ABS(PSI13-PSI13O) .LE. EPS*PSI13O
10281 PSI13O = PSI13
10282 !C
10283 !C POTASSIUM CLORIDE
10284 !C
10285 IF (KI*CLI .GT. A14) THEN
10286 BB =-(WAER(5)-ROOT5-ROOT7 + WAER(7)-2.D0*ROOT9-ROOT13)
10287 CC = (WAER(5)-ROOT5-ROOT7)*(WAER(7)-2.D0*ROOT9-ROOT13)-A14
10288 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
10289 ROOT14A= 0.5D0*(-BB-DD)
10290 ROOT14B= 0.5D0*(-BB+DD)
10291 IF (ZERO.LE.ROOT14A) THEN
10292 ROOT14 = ROOT14A
10293 ELSE
10294 ROOT14 = ROOT14B
10295 ENDIF
10296 ROOT14 = MIN(MAX(ROOT14, ZERO), CHI14)
10297 PSI14 = CHI14-ROOT14
10298 ENDIF
10299 PSCONV14 = ABS(PSI14-PSI14O) .LE. EPS*PSI14O
10300 PSI14O = PSI14
10301 !C
10302 !C AMMONIUM CLORIDE
10303 !C
10304 IF (NH4I*CLI .GT. A5) THEN
10305 BB =-(WAER(5) + WAER(3) - ROOT14 - ROOT7)
10306 CC = (WAER(5) - ROOT14 - ROOT7)*WAER(3) - A5
10307 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
10308 ROOT5A = 0.5D0*(-BB-DD)
10309 ROOT5B = 0.5D0*(-BB+DD)
10310 IF (ZERO.LE.ROOT5A) THEN
10311 ROOT5 = ROOT5A
10312 ELSE
10313 ROOT5 = ROOT5B
10314 ENDIF
10315 ROOT5 = MIN(MAX(ROOT5, ZERO), CHI5)
10316 PSI5 = CHI5-ROOT5
10317 ENDIF
10318 PSCONV5 = ABS(PSI5-PSI5O) .LE. EPS*PSI5O
10319 PSI5O = PSI5
10320 !C
10321 !C SODIUM CLORIDE
10322 !C
10323 IF (NAI*CLI .GT. A7) THEN
10324 BB =-(WAER(5) + WAER(1) - ROOT8 - ROOT14 - ROOT5)
10325 CC = (WAER(5) - ROOT14 - ROOT5)*(WAER(1)-ROOT8) - A7
10326 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
10327 ROOT7A = 0.5D0*(-BB-DD)
10328 ROOT7B = 0.5D0*(-BB+DD)
10329 IF (ZERO.LE.ROOT7A) THEN
10330 ROOT7 = ROOT7A
10331 ELSE
10332 ROOT7 = ROOT7B
10333 ENDIF
10334 ROOT7 = MIN(MAX(ROOT7, ZERO), CHI7)
10335 PSI7 = CHI7-ROOT7
10336 ENDIF
10337 PSCONV7 = ABS(PSI7-PSI7O) .LE. EPS*PSI7O
10338 PSI7O = PSI7
10339 !C
10340 !C SODIUM NITRATE
10341 !C
10342 IF (NAI*NO3I .GT. A8) THEN
10343 BB =-(WAER(4) - ROOT13 + WAER(1) - ROOT7)
10344 CC = (WAER(4) - ROOT13)*(WAER(1)-ROOT7) - A8
10345 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
10346 ROOT8A = 0.5D0*(-BB-DD)
10347 ROOT8B = 0.5D0*(-BB+DD)
10348 IF (ZERO.LE.ROOT8A) THEN
10349 ROOT8 = ROOT8A
10350 ELSE
10351 ROOT8 = ROOT8B
10352 ENDIF
10353 ROOT8 = MIN(MAX(ROOT8, ZERO), CHI8)
10354 PSI8 = CHI8-ROOT8
10355 ENDIF
10356 PSCONV8 = ABS(PSI8-PSI8O) .LE. EPS*PSI8O
10357 PSI8O = PSI8
10358 !C
10359 !C ION CONCENTRATIONS ; CORRECTIONS
10360 !C
10361 KI = MAX (WAER(7) - 2.D0*ROOT9 - ROOT13 - ROOT14, ZERO)
10362 SO4I = MAX (WAER(2)-WAER(6) - ROOT9, ZERO)
10363 NH4I = MAX (WAER(3) - ROOT5, ZERO)
10364 NO3I = MAX (WAER(4) - ROOT13 - ROOT8, ZERO)
10365 CLI = MAX (WAER(5) - ROOT14 - ROOT5 - ROOT7, ZERO)
10366 CAI = ZERO
10367 NAI = MAX (WAER(1) - ROOT7 - ROOT8, ZERO)
10368 MGI = WAER(8)
10369 !C
10370 !C SOLUTION ACIDIC OR BASIC?
10371 !C
10372 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
10373 - 2.D0*CAI - KI - 2.D0*MGI
10374 IF (GG.GT.TINY) THEN ! H+ in excess
10375 BB =-GG
10376 CC =-AKW
10377 DD = BB*BB - 4.D0*CC
10378 HI = 0.5D0*(-BB + SQRT(DD))
10379 OHI= AKW/HI
10380 ELSE ! OH- in excess
10381 BB = GG
10382 CC =-AKW
10383 DD = BB*BB - 4.D0*CC
10384 OHI= 0.5D0*(-BB + SQRT(DD))
10385 HI = AKW/OHI
10386 ENDIF
10387 !C
10388 !C UNDISSOCIATED SPECIES EQUILIBRIA
10389 !C
10390 IF (HI.GT.OHI) THEN
10391 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
10392 !C HI = AKW/OHI
10393 !C HSO4I = ZERO
10394 !C ELSE
10395 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
10396 !C & - KI - 2.D0*MGI, ZERO)
10397 !C GGCL = MAX(GG-GGNO3, ZERO)
10398 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
10399 !C IF (GGNO3.GT.TINY) THEN
10400 !C IF (GGCL.LE.TINY) HI = ZERO
10401 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
10402 !C ENDIF
10403 !C
10404 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
10405 !C
10406 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
10407 else
10408 del= zero
10409 ENDIF
10410 SO4I = SO4I - DEL
10411 HI = HI - DEL
10412 HSO4I = DEL
10413 !C IF (HI.LE.TINY) HI = SQRT(AKW)
10414 OHI = AKW/HI
10415 !C
10416 IF (HI.LE.TINY) THEN
10417 HI = SQRT(AKW)
10418 OHI = AKW/HI
10419 ENDIF
10420 !C
10421 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
10422 !C
10423 MOLAL(1) = HI
10424 MOLAL(2) = NAI
10425 MOLAL(3) = NH4I
10426 MOLAL(4) = CLI
10427 MOLAL(5) = SO4I
10428 MOLAL(6) = HSO4I
10429 MOLAL(7) = NO3I
10430 MOLAL(8) = CAI
10431 MOLAL(9) = KI
10432 MOLAL(10)= MGI
10433 !C
10434 !C *** CALCULATE WATER **************************************************
10435 !C
10436 CALL CALCMR2p1
10437 !C
10438 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
10439 !C
10440 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
10441 CALL CALCACT2p1
10442 ELSE
10443 IF (PSCONV9 .AND. PSCONV13 .AND. PSCONV14 .AND. PSCONV5 &
10444 .AND. PSCONV7 .AND. PSCONV8) GOTO 20
10445 ENDIF
10446 10 CONTINUE
10447 !ccc CALL PUSHERR (0002, 'CALCW5') ! WARNING ERROR: NO CONVERGENCE
10448 !C
10449 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
10450 !C
10451 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
10452 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
10453 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
10454 !C
10455 GNH3 = NH4I/HI/A2
10456 GHNO3 = HI*NO3I/A3
10457 GHCL = HI*CLI /A4
10458 !C
10459 GASAQ(1)= NH3AQ
10460 GASAQ(2)= CLAQ
10461 GASAQ(3)= NO3AQ
10462 !C
10463 CNH42S4 = ZERO
10464 CNH4NO3 = ZERO
10465 CNH4CL = CHI5 - PSI5
10466 CNACL = CHI7 - PSI7
10467 CNANO3 = CHI8 - PSI8
10468 CMGSO4 = ZERO
10469 CK2SO4 = CHI9 - PSI9
10470 CCASO4 = MIN (WAER(6), WAER(2))
10471 CCANO32 = ZERO
10472 CKNO3 = CHI13 - PSI13
10473 KCL = CHI14 - PSI14
10474 CMGNO32 = ZERO
10475 CMGCL2 = ZERO
10476 CCACL2 = ZERO
10477 !C
10478 RETURN
10479 !C
10480 !C *** END OF SUBROUTINE CALCW5 ******************************************
10481 !C
10482 END
10483 !C
10484 !C=======================================================================
10485 !C
10486 !C *** ISORROPIA CODE II
10487 !C *** SUBROUTINE CALCW4
10488 !C *** CASE W4
10489 !C
10490 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
10491 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
10492 !C 2. SOLID AEROSOL ONLY
10493 !C 3. SOLIDS POSSIBLE : CaSO4, K2SO4, KNO3, KCL, MGSO4,
10494 !C MG(NO3)2, NANO3, NACL, NH4NO3, NH4CL
10495 !C
10496 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
10497 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
10498 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
10499 !C
10500 !C=======================================================================
10501 !C
10502 SUBROUTINE CALCW42p1
10503 INCLUDE 'module_isrpia_inc.F'
10504 EXTERNAL CALCW1A2p1, CALCW5A2p1
10505 !C
10506 !C *** REGIME DEPENDS ON THE EXISTANCE OF WATER AND OF THE RH ************
10507 !C
10508 IF (WAER(4).GT.TINY) THEN ! NO3 EXIST, WATER POSSIBLE
10509 SCASE = 'W4 ; SUBCASE 1'
10510 CALL CALCW4A2p1
10511 SCASE = 'W4 ; SUBCASE 1'
10512 ELSE ! NO3, CL NON EXISTANT
10513 SCASE = 'W1 ; SUBCASE 1'
10514 CALL CALCW1A2p1
10515 SCASE = 'W1 ; SUBCASE 1'
10516 ENDIF
10517 !C
10518 IF (WATER.LE.TINY) THEN
10519 IF (RH.LT.DRMP4) THEN ! ONLY SOLIDS
10520 WATER = TINY
10521 DO 10 I=1,NIONS
10522 MOLAL(I) = ZERO
10523 10 CONTINUE
10524 CALL CALCW1A2p1
10525 SCASE = 'W4 ; SUBCASE 2'
10526 RETURN
10527 ELSE
10528 SCASE = 'W4 ; SUBCASE 3' ! MDRH REGION (CaSO4, K2SO4, KNO3, KCL, MGSO4,
10529 !C MG(NO3)2, NANO3, NACL, NH4NO3, NH4CL)
10530 CALL CALCMDRPII2p1 (RH, DRMP4, DRMGNO32, CALCW1A2p1, CALCW5A2p1)
10531 SCASE = 'W4 ; SUBCASE 3'
10532 ENDIF
10533 ENDIF
10534 !C
10535 RETURN
10536 !C
10537 !C *** END OF SUBROUTINE CALCW4 ******************************************
10538 !C
10539 END
10540 !C
10541 !C=======================================================================
10542 !C
10543 !C *** ISORROPIA CODE II
10544 !C *** SUBROUTINE CALCW4A
10545 !C *** CASE W4A
10546 !C
10547 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
10548 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
10549 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
10550 !C 3. SOLIDS POSSIBLE : CaSO4, K2SO4, KNO3, MGSO4, KCL, NH4CL, NACL,
10551 !C NANO3, NH4NO3, MG(NO3)2
10552 !C 4. Completely dissolved: CA(NO3)2, CACL2, MGCL2
10553 !C
10554 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
10555 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
10556 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
10557 !C
10558 !C=======================================================================
10559 !C
10560 SUBROUTINE CALCW4A2p1
10561 INCLUDE 'module_isrpia_inc.F'
10562 !C
10563 LOGICAL PSCONV9, PSCONV13, PSCONV14, PSCONV5, PSCONV7, PSCONV8
10564 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
10565 !C
10566 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
10567 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
10568 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
10569 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
10570 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
10571 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
10572 !C
10573 !C *** SETUP PARAMETERS ************************************************
10574 !C
10575 FRST =.TRUE.
10576 CALAIN =.TRUE.
10577 CALAOU =.TRUE.
10578 !C
10579 PSCONV9 =.TRUE.
10580 PSCONV13=.TRUE.
10581 PSCONV14=.TRUE.
10582 PSCONV5 =.TRUE.
10583 PSCONV7 =.TRUE.
10584 PSCONV8 =.TRUE.
10585 !C
10586 PSI9O =-GREAT
10587 PSI13O =-GREAT
10588 PSI14O =-GREAT
10589 PSI5O =-GREAT
10590 PSI7O =-GREAT
10591 PSI8O =-GREAT ! GREAT = 1.D10
10592 !C
10593 ROOT9 = ZERO
10594 ROOT13 = ZERO
10595 ROOT14 = ZERO
10596 ROOT5 = ZERO
10597 ROOT7 = ZERO
10598 ROOT8 = ZERO
10599 !C
10600 !C *** CALCULATE INITIAL SOLUTION ***************************************
10601 !C
10602 CALL CALCW1A2p1
10603 !C
10604 CHI9 = CK2SO4 ! SALTS
10605 CHI13 = CKNO3
10606 CHI10 = CMGSO4
10607 CHI14 = CKCL
10608 CHI5 = CNH4CL
10609 CHI7 = CNACL
10610 CHI8 = CNANO3
10611 CHI6 = CNH4NO3
10612 CHI15 = CMGNO32
10613 CHI11 = CCASO4
10614 !C
10615 PSI1 = CNA2SO4 ! SALTS DISSOLVED
10616 PSI5 = CNH4CL
10617 PSI6 = CNH4NO3
10618 PSI7 = CNACL
10619 PSI8 = CNANO3
10620 PSI9 = CK2SO4
10621 PSI10 = CMGSO4
10622 PSI11 = CCASO4
10623 PSI12 = CCANO32
10624 PSI13 = CKNO3
10625 PSI14 = CKCL
10626 PSI15 = CMGNO32
10627 PSI16 = CMGCL2
10628 PSI17 = CCACL2
10629 !C
10630 CALL CALCMR2p1 ! WATER
10631 !C
10632 NAI = WAER(1) ! LIQUID CONCENTRATIONS
10633 SO4I = MAX (WAER(2) - WAER(6), ZERO)
10634 NH4I = WAER(3)
10635 NO3I = WAER(4)
10636 CLI = WAER(5)
10637 CAI = WAER(6)
10638 KI = WAER(7)
10639 MGI = WAER(8)
10640 !C
10641 HSO4I = ZERO
10642 NH3AQ = ZERO
10643 NO3AQ = ZERO
10644 CLAQ = ZERO
10645 !C
10646 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
10647 !C
10648 DO 10 I=1,NSWEEP
10649 !C
10650 A9 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
10651 A13 = XK19 *(WATER/GAMA(19))**2.0 ! KNO3 <==> K+
10652 A14 = XK20 *(WATER/GAMA(20))**2.0 ! KCL <==> K+
10653 A5 = XK14*(WATER/GAMA(6))**2.0 ! NH4Cl <==> NH4+
10654 A7 = XK8 *(WATER/GAMA(1))**2.0 ! NaCl <==> Na+
10655 A8 = XK9 *(WATER/GAMA(3))**2. ! NaNO3 <==> Na+
10656 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
10657 !C
10658 !C POTASSIUM SULFATE
10659 !C
10660 IF (KI*KI*SO4I .GT. A9) THEN
10661 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT13 - ROOT14)
10662 CC = (WAER(7)-ROOT13-ROOT14)*(WAER(2)-WAER(6)) + &
10663 0.25D0*(WAER(7)-ROOT13-ROOT14)**2.0
10664 DD =-0.25*((WAER(7)-ROOT13-ROOT14)**2.0*(WAER(2)-WAER(6)) - A9)
10665 CALL POLY32p1(BB, CC, DD, ROOT9, ISLV)
10666 IF (ISLV.NE.0) ROOT9 = TINY
10667 ROOT9 = MIN (ROOT9, WAER(7)/2.0-ROOT13-ROOT14, &
10668 (WAER(2)-WAER(6)), CHI9)
10669 ROOT9 = MAX (ROOT9, ZERO)
10670 PSI9 = CHI9 - ROOT9
10671 ENDIF
10672 PSCONV9 = ABS(PSI9-PSI9O) .LE. EPS*PSI9O
10673 PSI9O = PSI9
10674 !C
10675 !C POTASSIUM NITRATE
10676 !C
10677 IF (KI*NO3I .GT. A13) THEN
10678 BB =-(WAER(4) - ROOT8 + WAER(7) - 2.D0*ROOT9 - ROOT14)
10679 CC = (WAER(4)-ROOT8)*(WAER(7) - 2.D0*ROOT9 - ROOT14) - A13
10680 DD = SQRT(MAX(BB*BB - 4.D0*CC, ZERO))
10681 ROOT13A= 0.5D0*(-BB-DD)
10682 ROOT13B= 0.5D0*(-BB+DD)
10683 IF (ZERO.LE.ROOT13A) THEN
10684 ROOT13 = ROOT13A
10685 ELSE
10686 ROOT13 = ROOT13B
10687 ENDIF
10688 ROOT13 = MIN(MAX(ROOT13, ZERO), CHI13)
10689 PSI13 = CHI13-ROOT13
10690 ENDIF
10691 PSCONV13 = ABS(PSI13-PSI13O) .LE. EPS*PSI13O
10692 PSI13O = PSI13
10693 !C
10694 !C POTASSIUM CLORIDE
10695 !C
10696 IF (KI*CLI .GT. A14) THEN
10697 BB =-(WAER(5)-ROOT5-ROOT7 + WAER(7)-2.D0*ROOT9-ROOT13)
10698 CC = (WAER(5)-ROOT5-ROOT7)*(WAER(7)-2.D0*ROOT9-ROOT13)-A14
10699 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
10700 ROOT14A= 0.5D0*(-BB-DD)
10701 ROOT14B= 0.5D0*(-BB+DD)
10702 IF (ZERO.LE.ROOT14A) THEN
10703 ROOT14 = ROOT14A
10704 ELSE
10705 ROOT14 = ROOT14B
10706 ENDIF
10707 ROOT14 = MIN(MAX(ROOT14, ZERO), CHI14)
10708 PSI14 = CHI14-ROOT14
10709 ENDIF
10710 PSCONV14 = ABS(PSI14-PSI14O) .LE. EPS*PSI14O
10711 PSI14O = PSI14
10712 !C
10713 !C AMMONIUM CLORIDE
10714 !C
10715 IF (NH4I*CLI .GT. A5) THEN
10716 BB =-(WAER(5) + WAER(3) - ROOT14 - ROOT7)
10717 CC = (WAER(5) - ROOT14 - ROOT7)*WAER(3) - A5
10718 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
10719 ROOT5A = 0.5D0*(-BB-DD)
10720 ROOT5B = 0.5D0*(-BB+DD)
10721 IF (ZERO.LE.ROOT5A) THEN
10722 ROOT5 = ROOT5A
10723 ELSE
10724 ROOT5 = ROOT5B
10725 ENDIF
10726 ROOT5 = MIN(MAX(ROOT5, ZERO), CHI5)
10727 PSI5 = CHI5-ROOT5
10728 ENDIF
10729 PSCONV5 = ABS(PSI5-PSI5O) .LE. EPS*PSI5O
10730 PSI5O = PSI5
10731 !C
10732 !C SODIUM CLORIDE
10733 !C
10734 IF (NAI*CLI .GT. A7) THEN
10735 BB =-(WAER(5) + WAER(1) - ROOT8 - ROOT14 - ROOT5)
10736 CC = (WAER(5) - ROOT14 - ROOT5)*(WAER(1)-ROOT8) - A7
10737 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
10738 ROOT7A = 0.5D0*(-BB-DD)
10739 ROOT7B = 0.5D0*(-BB+DD)
10740 IF (ZERO.LE.ROOT7A) THEN
10741 ROOT7 = ROOT7A
10742 ELSE
10743 ROOT7 = ROOT7B
10744 ENDIF
10745 ROOT7 = MIN(MAX(ROOT7, ZERO), CHI7)
10746 PSI7 = CHI7-ROOT7
10747 ENDIF
10748 PSCONV7 = ABS(PSI7-PSI7O) .LE. EPS*PSI7O
10749 PSI7O = PSI7
10750 !C
10751 !C SODIUM NITRATE
10752 !C
10753 IF (NAI*NO3I .GT. A8) THEN
10754 BB =-(WAER(4) - ROOT13 + WAER(1) - ROOT7)
10755 CC = (WAER(4) - ROOT13)*(WAER(1)-ROOT7) - A8
10756 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
10757 ROOT8A = 0.5D0*(-BB-DD)
10758 ROOT8B = 0.5D0*(-BB+DD)
10759 IF (ZERO.LE.ROOT8A) THEN
10760 ROOT8 = ROOT8A
10761 ELSE
10762 ROOT8 = ROOT8B
10763 ENDIF
10764 ROOT8 = MIN(MAX(ROOT8, ZERO), CHI8)
10765 PSI8 = CHI8-ROOT8
10766 ENDIF
10767 PSCONV8 = ABS(PSI8-PSI8O) .LE. EPS*PSI8O
10768 PSI8O = PSI8
10769 !C
10770 !C ION CONCENTRATIONS ; CORRECTIONS
10771 !C
10772 KI = MAX (WAER(7) - 2.D0*ROOT9 - ROOT13 - ROOT14, ZERO)
10773 SO4I = MAX (WAER(2)-WAER(6) - ROOT9, ZERO)
10774 NH4I = MAX (WAER(3) - ROOT5, ZERO)
10775 NO3I = MAX (WAER(4) - ROOT13 - ROOT8, ZERO)
10776 CLI = MAX (WAER(5) - ROOT14 - ROOT5 - ROOT7, ZERO)
10777 CAI = ZERO
10778 NAI = MAX (WAER(1) - ROOT7 - ROOT8, ZERO)
10779 MGI = WAER(8)
10780 !C
10781 !C SOLUTION ACIDIC OR BASIC?
10782 !C
10783 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
10784 - 2.D0*CAI - KI - 2.D0*MGI
10785 IF (GG.GT.TINY) THEN ! H+ in excess
10786 BB =-GG
10787 CC =-AKW
10788 DD = BB*BB - 4.D0*CC
10789 HI = 0.5D0*(-BB + SQRT(DD))
10790 OHI= AKW/HI
10791 ELSE ! OH- in excess
10792 BB = GG
10793 CC =-AKW
10794 DD = BB*BB - 4.D0*CC
10795 OHI= 0.5D0*(-BB + SQRT(DD))
10796 HI = AKW/OHI
10797 ENDIF
10798 !C
10799 !C UNDISSOCIATED SPECIES EQUILIBRIA
10800 !C
10801 IF (HI.GT.OHI) THEN
10802 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
10803 !C HI = AKW/OHI
10804 !C HSO4I = ZERO
10805 !C ELSE
10806 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
10807 !C & - KI - 2.D0*MGI, ZERO)
10808 !C GGCL = MAX(GG-GGNO3, ZERO)
10809 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
10810 !C IF (GGNO3.GT.TINY) THEN
10811 !C IF (GGCL.LE.TINY) HI = ZERO
10812 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
10813 !C ENDIF
10814 !C
10815 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
10816 !C
10817 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
10818 else
10819 del= zero
10820 ENDIF
10821 SO4I = SO4I - DEL
10822 HI = HI - DEL
10823 HSO4I = DEL
10824 !C IF (HI.LE.TINY) HI = SQRT(AKW)
10825 OHI = AKW/HI
10826 !C
10827 IF (HI.LE.TINY) THEN
10828 HI = SQRT(AKW)
10829 OHI = AKW/HI
10830 ENDIF
10831 !C
10832 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
10833 !C
10834 MOLAL(1) = HI
10835 MOLAL(2) = NAI
10836 MOLAL(3) = NH4I
10837 MOLAL(4) = CLI
10838 MOLAL(5) = SO4I
10839 MOLAL(6) = HSO4I
10840 MOLAL(7) = NO3I
10841 MOLAL(8) = CAI
10842 MOLAL(9) = KI
10843 MOLAL(10)= MGI
10844 !C
10845 !C *** CALCULATE WATER **************************************************
10846 !C
10847 CALL CALCMR2p1
10848 !C
10849 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
10850 !C
10851 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
10852 CALL CALCACT2p1
10853 ELSE
10854 IF (PSCONV9 .AND. PSCONV13 .AND. PSCONV14 .AND. PSCONV5 &
10855 .AND. PSCONV7 .AND. PSCONV8) GOTO 20
10856 ENDIF
10857 10 CONTINUE
10858 !ccc CALL PUSHERR (0002, 'CALCW4') ! WARNING ERROR: NO CONVERGENCE
10859 !C
10860 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
10861 !C
10862 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
10863 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
10864 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
10865 !C
10866 GNH3 = NH4I/HI/A2
10867 GHNO3 = HI*NO3I/A3
10868 GHCL = HI*CLI /A4
10869 !C
10870 GASAQ(1)= NH3AQ
10871 GASAQ(2)= CLAQ
10872 GASAQ(3)= NO3AQ
10873 !C
10874 CNH42S4 = ZERO
10875 CNH4NO3 = ZERO
10876 CNH4CL = CHI5 - PSI5
10877 CNACL = CHI7 - PSI7
10878 CNANO3 = CHI8 - PSI8
10879 CMGSO4 = ZERO
10880 CK2SO4 = CHI9 - PSI9
10881 CCASO4 = MIN (WAER(6), WAER(2))
10882 CCANO32 = ZERO
10883 CKNO3 = CHI13 - PSI13
10884 KCL = CHI14 - PSI14
10885 CMGNO32 = ZERO
10886 CMGCL2 = ZERO
10887 CCACL2 = ZERO
10888 !C
10889 RETURN
10890 !C
10891 !C *** END OF SUBROUTINE CALCW4A ******************************************
10892 !C
10893 END
10894 !C
10895 !C=======================================================================
10896 !C
10897 !C *** ISORROPIA CODE II
10898 !C *** SUBROUTINE CALCW3
10899 !C *** CASE W3
10900 !C
10901 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
10902 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
10903 !C 2. SOLID AEROSOL ONLY
10904 !C 3. SOLIDS POSSIBLE : CaSO4, CA(NO3)2, K2SO4, KNO3, KCL, MGSO4,
10905 !C MG(NO3)2, NANO3, NACL, NH4NO3, NH4CL
10906 !C
10907 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
10908 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
10909 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
10910 !C
10911 !C=======================================================================
10912 !C
10913 SUBROUTINE CALCW32p1
10914 INCLUDE 'module_isrpia_inc.F'
10915 EXTERNAL CALCW1A2p1, CALCW4A2p1
10916 !C
10917 !C *** REGIME DEPENDS ON THE EXISTANCE OF WATER AND OF THE RH ************
10918 !C
10919 !C IF (WAER(4).GT.TINY .AND. WAER(5).GT.TINY) THEN ! NO3,CL EXIST, WATER POSSIBLE
10920 !C SCASE = 'W3 ; SUBCASE 1'
10921 !C CALL CALCW3A
10922 !C SCASE = 'W3 ; SUBCASE 1'
10923 !C ELSE ! NO3, CL NON EXISTANT
10924 !C SCASE = 'W1 ; SUBCASE 1'
10925 !C CALL CALCW1A
10926 !C SCASE = 'W1 ; SUBCASE 1'
10927 !C ENDIF
10928 !C
10929 CALL CALCW1A2p1
10931 IF (WATER.LE.TINY) THEN
10932 IF (RH.LT.DRMP3) THEN ! ONLY SOLIDS
10933 WATER = TINY
10934 DO 10 I=1,NIONS
10935 MOLAL(I) = ZERO
10936 10 CONTINUE
10937 CALL CALCW1A2p1
10938 SCASE = 'W3 ; SUBCASE 2'
10939 RETURN
10940 ELSE
10941 SCASE = 'W3 ; SUBCASE 3' ! MDRH REGION (CaSO4, CA(NO3)2, K2SO4, KNO3, KCL, MGSO4,
10942 !C MG(NO3)2, NANO3, NACL, NH4NO3, NH4CL)
10943 CALL CALCMDRPII2p1 (RH, DRMP3, DRCANO32, CALCW1A2p1, CALCW4A2p1)
10944 SCASE = 'W3 ; SUBCASE 3'
10945 ENDIF
10946 ELSE ! NO3, CL NON EXISTANT
10947 SCASE = 'W3 ; SUBCASE 1'
10948 CALL CALCW3A2p1
10949 SCASE = 'W3 ; SUBCASE 1'
10950 ENDIF
10951 !C
10952 RETURN
10953 !C
10954 !C *** END OF SUBROUTINE CALCW3 ******************************************
10955 !C
10956 END
10957 !C
10958 !C=======================================================================
10959 !C
10960 !C *** ISORROPIA CODE II
10961 !C *** SUBROUTINE CALCW3A
10962 !C *** CASE W3A
10963 !C
10964 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
10965 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
10966 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
10967 !C 3. SOLIDS POSSIBLE : CaSO4, K2SO4, KNO3, MGSO4, KCL, NH4CL, NACL,
10968 !C NANO3, NH4NO3, CA(NO3)2, MG(NO3)2
10969 !C 4. Completely dissolved: CACL2, MGCL2
10970 !C
10971 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
10972 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
10973 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
10974 !C
10975 !C=======================================================================
10976 !C
10977 SUBROUTINE CALCW3A2p1
10978 INCLUDE 'module_isrpia_inc.F'
10979 !C
10980 LOGICAL PSCONV9, PSCONV13, PSCONV14, PSCONV5, PSCONV7, PSCONV8
10981 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
10982 !C
10983 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
10984 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
10985 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
10986 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
10987 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
10988 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
10989 !C
10990 !C *** SETUP PARAMETERS ************************************************
10991 !C
10992 FRST =.TRUE.
10993 CALAIN =.TRUE.
10994 CALAOU =.TRUE.
10995 !C
10996 PSCONV9 =.TRUE.
10997 PSCONV13=.TRUE.
10998 PSCONV14=.TRUE.
10999 PSCONV5 =.TRUE.
11000 PSCONV7 =.TRUE.
11001 PSCONV8 =.TRUE.
11002 !C
11003 PSI9O =-GREAT
11004 PSI13O =-GREAT
11005 PSI14O =-GREAT
11006 PSI5O =-GREAT
11007 PSI7O =-GREAT
11008 PSI8O =-GREAT ! GREAT = 1.D10
11009 !C
11010 ROOT9 = ZERO
11011 ROOT13 = ZERO
11012 ROOT14 = ZERO
11013 ROOT5 = ZERO
11014 ROOT7 = ZERO
11015 ROOT8 = ZERO
11016 !C
11017 !C *** CALCULATE INITIAL SOLUTION ***************************************
11018 !C
11019 CALL CALCW1A2p1
11020 !C
11021 CHI9 = CK2SO4 ! SALTS
11022 CHI13 = CKNO3
11023 CHI10 = CMGSO4
11024 CHI14 = CKCL
11025 CHI5 = CNH4CL
11026 CHI7 = CNACL
11027 CHI8 = CNANO3
11028 CHI6 = CNH4NO3
11029 CHI15 = CMGNO32
11030 CHI12 = CCANO32
11031 CHI11 = CCASO4
11032 !CC
11033 PSI1 = CNA2SO4 ! SALTS DISSOLVED
11034 PSI5 = CNH4CL
11035 PSI6 = CNH4NO3
11036 PSI7 = CNACL
11037 PSI8 = CNANO3
11038 PSI9 = CK2SO4
11039 PSI10 = CMGSO4
11040 PSI11 = CCASO4
11041 PSI12 = CCANO32
11042 PSI13 = CKNO3
11043 PSI14 = CKCL
11044 PSI15 = CMGNO32
11045 PSI16 = CMGCL2
11046 PSI17 = CCACL2
11047 !C
11048 CALL CALCMR2p1 ! WATER
11049 !C
11050 NAI = WAER(1) ! LIQUID CONCENTRATIONS
11051 SO4I = MAX (WAER(2) - WAER(6), ZERO)
11052 NH4I = WAER(3)
11053 NO3I = WAER(4)
11054 CLI = WAER(5)
11055 CAI = WAER(6)
11056 KI = WAER(7)
11057 MGI = WAER(8)
11058 !C
11059 HSO4I = ZERO
11060 NH3AQ = ZERO
11061 NO3AQ = ZERO
11062 CLAQ = ZERO
11063 !C
11064 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
11065 !C
11066 DO 10 I=1,NSWEEP
11067 !C
11068 A9 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
11069 A13 = XK19 *(WATER/GAMA(19))**2.0 ! KNO3 <==> K+
11070 A14 = XK20 *(WATER/GAMA(20))**2.0 ! KCL <==> K+
11071 A5 = XK14*(WATER/GAMA(6))**2.0 ! NH4Cl <==> NH4+
11072 A7 = XK8 *(WATER/GAMA(1))**2.0 ! NaCl <==> Na+
11073 A8 = XK9 *(WATER/GAMA(3))**2. ! NaNO3 <==> Na+
11074 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
11075 !C
11076 !C POTASSIUM SULFATE
11077 !C
11078 IF (KI*KI*SO4I .GT. A9) THEN
11079 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT13 - ROOT14)
11080 CC = (WAER(7)-ROOT13-ROOT14)*(WAER(2)-WAER(6)) + &
11081 0.25D0*(WAER(7)-ROOT13-ROOT14)**2.0
11082 DD =-0.25*((WAER(7)-ROOT13-ROOT14)**2.0*(WAER(2)-WAER(6)) - A9)
11083 CALL POLY32p1(BB, CC, DD, ROOT9, ISLV)
11084 IF (ISLV.NE.0) ROOT9 = TINY
11085 ROOT9 = MIN (ROOT9, WAER(7)/2.0-ROOT13-ROOT14, &
11086 (WAER(2)-WAER(6)), CHI9)
11087 ROOT9 = MAX (ROOT9, ZERO)
11088 PSI9 = CHI9 - ROOT9
11089 ENDIF
11090 PSCONV9 = ABS(PSI9-PSI9O) .LE. EPS*PSI9O
11091 PSI9O = PSI9
11092 !C
11093 !C POTASSIUM NITRATE
11094 !C
11095 IF (KI*NO3I .GT. A13) THEN
11096 BB =-(WAER(4) - ROOT8 + WAER(7) - 2.D0*ROOT9 - ROOT14)
11097 CC = (WAER(4)-ROOT8)*(WAER(7) - 2.D0*ROOT9 - ROOT14) - A13
11098 DD = SQRT(MAX(BB*BB - 4.D0*CC, ZERO))
11099 ROOT13A= 0.5D0*(-BB-DD)
11100 ROOT13B= 0.5D0*(-BB+DD)
11101 IF (ZERO.LE.ROOT13A) THEN
11102 ROOT13 = ROOT13A
11103 ELSE
11104 ROOT13 = ROOT13B
11105 ENDIF
11106 ROOT13 = MIN(MAX(ROOT13, ZERO), CHI13)
11107 PSI13 = CHI13-ROOT13
11108 ENDIF
11109 PSCONV13 = ABS(PSI13-PSI13O) .LE. EPS*PSI13O
11110 PSI13O = PSI13
11111 !C
11112 !C POTASSIUM CLORIDE
11113 !C
11114 IF (KI*CLI .GT. A14) THEN
11115 BB =-(WAER(5)-ROOT5-ROOT7 + WAER(7)-2.D0*ROOT9-ROOT13)
11116 CC = (WAER(5)-ROOT5-ROOT7)*(WAER(7)-2.D0*ROOT9-ROOT13)-A14
11117 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
11118 ROOT14A= 0.5D0*(-BB-DD)
11119 ROOT14B= 0.5D0*(-BB+DD)
11120 IF (ZERO.LE.ROOT14A) THEN
11121 ROOT14 = ROOT14A
11122 ELSE
11123 ROOT14 = ROOT14B
11124 ENDIF
11125 ROOT14 = MIN(MAX(ROOT14, ZERO), CHI14)
11126 PSI14 = CHI14-ROOT14
11127 ENDIF
11128 PSCONV14 = ABS(PSI14-PSI14O) .LE. EPS*PSI14O
11129 PSI14O = PSI14
11130 !C
11131 !C AMMONIUM CLORIDE
11132 !C
11133 IF (NH4I*CLI .GT. A5) THEN
11134 BB =-(WAER(5) + WAER(3) - ROOT14 - ROOT7)
11135 CC = (WAER(5) - ROOT14 - ROOT7)*WAER(3) - A5
11136 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
11137 ROOT5A = 0.5D0*(-BB-DD)
11138 ROOT5B = 0.5D0*(-BB+DD)
11139 IF (ZERO.LE.ROOT5A) THEN
11140 ROOT5 = ROOT5A
11141 ELSE
11142 ROOT5 = ROOT5B
11143 ENDIF
11144 ROOT5 = MIN(MAX(ROOT5, ZERO), CHI5)
11145 PSI5 = CHI5-ROOT5
11146 ENDIF
11147 PSCONV5 = ABS(PSI5-PSI5O) .LE. EPS*PSI5O
11148 PSI5O = PSI5
11149 !C
11150 !C SODIUM CLORIDE
11151 !C
11152 IF (NAI*CLI .GT. A7) THEN
11153 BB =-(WAER(5) + WAER(1) - ROOT8 - ROOT14 - ROOT5)
11154 CC = (WAER(5) - ROOT14 - ROOT5)*(WAER(1)-ROOT8) - A7
11155 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
11156 ROOT7A = 0.5D0*(-BB-DD)
11157 ROOT7B = 0.5D0*(-BB+DD)
11158 IF (ZERO.LE.ROOT7A) THEN
11159 ROOT7 = ROOT7A
11160 ELSE
11161 ROOT7 = ROOT7B
11162 ENDIF
11163 ROOT7 = MIN(MAX(ROOT7, ZERO), CHI7)
11164 PSI7 = CHI7-ROOT7
11165 ENDIF
11166 PSCONV7 = ABS(PSI7-PSI7O) .LE. EPS*PSI7O
11167 PSI7O = PSI7
11168 !C
11169 !C SODIUM NITRATE
11170 !C
11171 IF (NAI*NO3I .GT. A8) THEN
11172 BB =-(WAER(4) - ROOT13 + WAER(1) - ROOT7)
11173 CC = (WAER(4) - ROOT13)*(WAER(1)-ROOT7) - A8
11174 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
11175 ROOT8A = 0.5D0*(-BB-DD)
11176 ROOT8B = 0.5D0*(-BB+DD)
11177 IF (ZERO.LE.ROOT8A) THEN
11178 ROOT8 = ROOT8A
11179 ELSE
11180 ROOT8 = ROOT8B
11181 ENDIF
11182 ROOT8 = MIN(MAX(ROOT8, ZERO), CHI8)
11183 PSI8 = CHI8-ROOT8
11184 ENDIF
11185 PSCONV8 = ABS(PSI8-PSI8O) .LE. EPS*PSI8O
11186 PSI8O = PSI8
11187 !C
11188 !C ION CONCENTRATIONS ; CORRECTIONS
11189 !C
11190 KI = MAX (WAER(7) - 2.D0*ROOT9 - ROOT13 - ROOT14, ZERO)
11191 SO4I = MAX (WAER(2)-WAER(6) - ROOT9, ZERO)
11192 NH4I = MAX (WAER(3) - ROOT5, ZERO)
11193 NO3I = MAX (WAER(4) - ROOT13 - ROOT8, ZERO)
11194 CLI = MAX (WAER(5) - ROOT14 - ROOT5 - ROOT7, ZERO)
11195 CAI = ZERO
11196 NAI = MAX (WAER(1) - ROOT7 - ROOT8, ZERO)
11197 MGI = WAER(8)
11198 !C
11199 !C SOLUTION ACIDIC OR BASIC?
11200 !C
11201 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
11202 - 2.D0*CAI - KI - 2.D0*MGI
11203 IF (GG.GT.TINY) THEN ! H+ in excess
11204 BB =-GG
11205 CC =-AKW
11206 DD = BB*BB - 4.D0*CC
11207 HI = 0.5D0*(-BB + SQRT(DD))
11208 OHI= AKW/HI
11209 ELSE ! OH- in excess
11210 BB = GG
11211 CC =-AKW
11212 DD = BB*BB - 4.D0*CC
11213 OHI= 0.5D0*(-BB + SQRT(DD))
11214 HI = AKW/OHI
11215 ENDIF
11216 !C
11217 !C UNDISSOCIATED SPECIES EQUILIBRIA
11218 !C
11219 IF (HI.GT.OHI) THEN
11220 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
11221 !C HI = AKW/OHI
11222 !C HSO4I = ZERO
11223 !C ELSE
11224 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
11225 !C & - KI - 2.D0*MGI, ZERO)
11226 !C GGCL = MAX(GG-GGNO3, ZERO)
11227 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
11228 !C IF (GGNO3.GT.TINY) THEN
11229 !C IF (GGCL.LE.TINY) HI = ZERO
11230 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
11231 !C ENDIF
11232 !C
11233 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
11234 !C
11235 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
11236 else
11237 del= zero
11238 ENDIF
11239 SO4I = SO4I - DEL
11240 HI = HI - DEL
11241 HSO4I = DEL
11242 !C IF (HI.LE.TINY) HI = SQRT(AKW)
11243 OHI = AKW/HI
11244 !C
11245 IF (HI.LE.TINY) THEN
11246 HI = SQRT(AKW)
11247 OHI = AKW/HI
11248 ENDIF
11249 !C
11250 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
11251 !C
11252 MOLAL(1) = HI
11253 MOLAL(2) = NAI
11254 MOLAL(3) = NH4I
11255 MOLAL(4) = CLI
11256 MOLAL(5) = SO4I
11257 MOLAL(6) = HSO4I
11258 MOLAL(7) = NO3I
11259 MOLAL(8) = CAI
11260 MOLAL(9) = KI
11261 MOLAL(10)= MGI
11262 !C
11263 !C *** CALCULATE WATER **************************************************
11264 !C
11265 CALL CALCMR2p1
11266 !C
11267 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
11268 !C
11269 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
11270 CALL CALCACT2p1
11271 ELSE
11272 IF (PSCONV9 .AND. PSCONV13 .AND. PSCONV14 .AND. PSCONV5 &
11273 .AND. PSCONV7 .AND. PSCONV8) GOTO 20
11274 ENDIF
11275 10 CONTINUE
11276 !ccc CALL PUSHERR (0002, 'CALCW3') ! WARNING ERROR: NO CONVERGENCE
11277 !C
11278 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
11279 !C
11280 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
11281 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
11282 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
11283 !C
11284 GNH3 = NH4I/HI/A2
11285 GHNO3 = HI*NO3I/A3
11286 GHCL = HI*CLI /A4
11287 !C
11288 GASAQ(1)= NH3AQ
11289 GASAQ(2)= CLAQ
11290 GASAQ(3)= NO3AQ
11291 !C
11292 CNH42S4 = ZERO
11293 CNH4NO3 = ZERO
11294 CNH4CL = CHI5 - PSI5
11295 CNACL = CHI7 - PSI7
11296 CNANO3 = CHI8 - PSI8
11297 CMGSO4 = ZERO
11298 CK2SO4 = CHI9 - PSI9
11299 CCASO4 = MIN (WAER(6), WAER(2))
11300 CCANO32 = ZERO
11301 CKNO3 = CHI13 - PSI13
11302 KCL = CHI14 - PSI14
11303 CMGNO32 = ZERO
11304 CMGCL2 = ZERO
11305 CCACL2 = ZERO
11306 !C
11307 RETURN
11308 !C
11309 !C *** END OF SUBROUTINE CALCW3A ******************************************
11310 !C
11311 END
11312 !C
11313 !C=======================================================================
11314 !C
11315 !C *** ISORROPIA CODE II
11316 !C *** SUBROUTINE CALCW2
11317 !C *** CASE W2
11318 !C
11319 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
11320 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
11321 !C 2. SOLID AEROSOL ONLY
11322 !C 3. SOLIDS POSSIBLE : CaSO4, CA(NO3)2, K2SO4, KNO3, KCL, MGSO4,
11323 !C MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL
11324 !C
11325 !C THERE ARE THREE REGIMES IN THIS CASE:
11326 !C 1. CACL2(s) POSSIBLE. LIQUID & SOLID AEROSOL (SUBROUTINE CALCL2A)
11327 !C 2. CACL2(s) NOT POSSIBLE, AND RH < MDRH. SOLID AEROSOL ONLY
11328 !C 3. CACL2(s) NOT POSSIBLE, AND RH >= MDRH. SOLID & LIQUID AEROSOL
11329 !C
11330 !C REGIMES 2. AND 3. ARE CONSIDERED TO BE THE SAME AS CASES W1A, W2B
11331 !C RESPECTIVELY
11332 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
11333 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
11334 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
11335 !C
11336 !C=======================================================================
11337 !C
11338 !C
11339 SUBROUTINE CALCW22p1
11340 INCLUDE 'module_isrpia_inc.F'
11341 EXTERNAL CALCW1A2p1, CALCW3A2p1, CALCW4A2p1, CALCW5A2p1, CALCW62p1
11342 !C
11343 !C *** FIND DRY COMPOSITION **********************************************
11344 !C
11345 CALL CALCW1A2p1
11346 !C
11347 !C *** REGIME DEPENDS UPON THE POSSIBLE SOLIDS & RH **********************
11348 !C
11349 IF (CCACL2.GT.TINY) THEN
11350 SCASE = 'W2 ; SUBCASE 1'
11351 CALL CALCW2A2p1
11352 SCASE = 'W2 ; SUBCASE 1'
11353 ENDIF
11354 !C
11355 IF (WATER.LE.TINY) THEN
11356 IF (RH.LT.DRMP2) THEN ! ONLY SOLIDS
11357 WATER = TINY
11358 DO 10 I=1,NIONS
11359 MOLAL(I) = ZERO
11360 10 CONTINUE
11361 CALL CALCW1A2p1
11362 SCASE = 'W2 ; SUBCASE 2'
11363 ELSE
11364 IF (CMGCL2.GT. TINY) THEN
11365 SCASE = 'W2 ; SUBCASE 3' ! MDRH (CaSO4, CA(NO3)2, K2SO4, KNO3, KCL, MGSO4, MGCL2,
11366 !C MG(NO3)2, NANO3, NACL, NH4NO3, NH4CL)
11367 CALL CALCMDRPII2p1 (RH, DRMP2, DRMGCL2, CALCW1A2p1, CALCW3A2p1)
11368 SCASE = 'W2 ; SUBCASE 3'
11369 ENDIF
11370 IF (WATER.LE.TINY .AND. RH.GE.DRMP3 .AND. RH.LT.DRMP4) THEN
11371 SCASE = 'W2 ; SUBCASE 4' ! MDRH (CaSO4, K2SO4, KNO3, KCL, MGSO4, CANO32,
11372 !C MG(NO3)2, NANO3, NACL, NH4NO3, NH4CL)
11373 CALL CALCMDRPII2p1 (RH, DRMP3, DRCANO32, CALCW1A2p1, CALCW4A2p1)
11374 SCASE = 'W2 ; SUBCASE 4'
11375 ENDIF
11376 IF (WATER.LE.TINY .AND. RH.GE.DRMP4 .AND. RH.LT.DRMP5) THEN
11377 SCASE = 'W2 ; SUBCASE 5' ! MDRH (CaSO4, K2SO4, KNO3, KCL, MGSO4,
11378 !C MGNO32, NANO3, NACL, NH4NO3, NH4CL)
11379 CALL CALCMDRPII2p1 (RH, DRMP4, DRMGNO32, CALCW1A2p1, CALCW5A2p1)
11380 SCASE = 'W2 ; SUBCASE 5'
11381 ENDIF
11382 IF (WATER.LE.TINY .AND. RH.GE.DRMP5) THEN
11383 SCASE = 'W2 ; SUBCASE 6' ! MDRH (CaSO4, K2SO4, KNO3, KCL, MGSO4,
11384 !C NANO3, NACL, NH4NO3, NH4CL)
11385 CALL CALCMDRPII2p1 (RH, DRMP5, DRNH4NO3, CALCW1A2p1, CALCW62p1)
11386 SCASE = 'W2 ; SUBCASE 6'
11387 ELSE
11388 WATER = TINY
11389 DO 20 I=1,NIONS
11390 MOLAL(I) = ZERO
11391 20 CONTINUE
11392 CALL CALCW1A2p1
11393 SCASE = 'W2 ; SUBCASE 2'
11394 ENDIF
11395 ENDIF
11396 ENDIF
11397 !C
11398 RETURN
11399 !C
11400 !C *** END OF SUBROUTINE CALCW2 ******************************************
11401 !C
11402 END
11403 !C
11404 !C=======================================================================
11405 !C
11406 !C *** ISORROPIA CODE II
11407 !C *** SUBROUTINE CALCW2A
11408 !C *** CASE W2A
11409 !C
11410 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
11411 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
11412 !C 2. THERE IS BOTH A LIQUID & SOLID PHASE
11413 !C 3. SOLIDS POSSIBLE : CaSO4, K2SO4, KNO3, MGSO4, KCL, NH4CL, NACL,
11414 !C NANO3, NH4NO3, CA(NO3)2, MG(NO3)2, MGCL2
11415 !C 4. Completely dissolved: CACL2
11416 !C
11417 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
11418 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
11419 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
11420 !C
11421 !C=======================================================================
11422 !C
11423 SUBROUTINE CALCW2A2p1
11424 INCLUDE 'module_isrpia_inc.F'
11425 !C
11426 LOGICAL PSCONV9, PSCONV13, PSCONV14, PSCONV5, PSCONV7, PSCONV8
11427 DOUBLE PRECISION NH4I, NAI, NO3I, NH3AQ, NO3AQ, CLAQ, CAI, KI, MGI
11428 !C
11429 COMMON /SOLUT2p1/ CHI1, CHI2, CHI3, CHI4, CHI5, CHI6, CHI7, CHI8, &
11430 CHI9, CHI10, CHI11, CHI12, CHI13, CHI14, CHI15, &
11431 CHI16, CHI17, PSI1, PSI2, PSI3, PSI4, PSI5, PSI6, &
11432 PSI7, PSI8, PSI9, PSI10, PSI11, PSI12, PSI13, &
11433 PSI14, PSI15, PSI16, PSI17, A1, A2, A3, A4, A5, A6, &
11434 A7, A8, A9, A10, A11, A12, A13, A14, A15, A16, A17
11435 !C
11436 !C *** SETUP PARAMETERS ************************************************
11437 !C
11438 FRST =.TRUE.
11439 CALAIN =.TRUE.
11440 CALAOU =.TRUE.
11441 !C
11442 PSCONV9 =.TRUE.
11443 PSCONV13=.TRUE.
11444 PSCONV14=.TRUE.
11445 PSCONV5 =.TRUE.
11446 PSCONV7 =.TRUE.
11447 PSCONV8 =.TRUE.
11448 !C
11449 PSI9O =-GREAT
11450 PSI13O =-GREAT
11451 PSI14O =-GREAT
11452 PSI5O =-GREAT
11453 PSI7O =-GREAT
11454 PSI8O =-GREAT ! GREAT = 1.D10
11455 !C
11456 ROOT9 = ZERO
11457 ROOT13 = ZERO
11458 ROOT14 = ZERO
11459 ROOT5 = ZERO
11460 ROOT7 = ZERO
11461 ROOT8 = ZERO
11462 !C
11463 !C *** CALCULATE INITIAL SOLUTION ***************************************
11464 !C
11465 CALL CALCW1A2p1
11466 !C
11467 CHI9 = CK2SO4 ! SALTS
11468 CHI13 = CKNO3
11469 CHI10 = CMGSO4
11470 CHI14 = CKCL
11471 CHI5 = CNH4CL
11472 CHI7 = CNACL
11473 CHI8 = CNANO3
11474 CHI6 = CNH4NO3
11475 CHI15 = CMGNO32
11476 CHI12 = CCANO32
11477 CHI16 = CMGCL2
11478 CHI11 = CCASO4
11479 !C
11480 PSI1 = CNA2SO4 ! SALTS DISSOLVED
11481 PSI5 = CNH4CL
11482 PSI6 = CNH4NO3
11483 PSI7 = CNACL
11484 PSI8 = CNANO3
11485 PSI9 = CK2SO4
11486 PSI10 = CMGSO4
11487 PSI11 = CCASO4
11488 PSI12 = CCANO32
11489 PSI13 = CKNO3
11490 PSI14 = CKCL
11491 PSI15 = CMGNO32
11492 PSI16 = CMGCL2
11493 PSI17 = CCACL2
11494 !C
11495 CALL CALCMR2p1 ! WATER
11496 !C
11497 NAI = WAER(1) ! LIQUID CONCENTRATIONS
11498 SO4I = MAX (WAER(2) - WAER(6), ZERO)
11499 NH4I = WAER(3)
11500 NO3I = WAER(4)
11501 CLI = WAER(5)
11502 CAI = WAER(6)
11503 KI = WAER(7)
11504 MGI = WAER(8)
11505 !C
11506 HSO4I = ZERO
11507 NH3AQ = ZERO
11508 NO3AQ = ZERO
11509 CLAQ = ZERO
11510 !C
11511 !C *** SOLVE EQUATIONS ; WITH ITERATIONS FOR ACTIVITY COEF. ************
11512 !C
11513 DO 10 I=1,NSWEEP
11514 !C
11515 A9 = XK17 *(WATER/GAMA(17))**3.0 ! K2SO4 <==> K+
11516 A13 = XK19 *(WATER/GAMA(19))**2.0 ! KNO3 <==> K+
11517 A14 = XK20 *(WATER/GAMA(20))**2.0 ! KCL <==> K+
11518 A5 = XK14*(WATER/GAMA(6))**2.0 ! NH4Cl <==> NH4+
11519 A7 = XK8 *(WATER/GAMA(1))**2.0 ! NaCl <==> Na+
11520 A8 = XK9 *(WATER/GAMA(3))**2. ! NaNO3 <==> Na+
11521 AKW = XKW*RH*WATER*WATER ! H2O <==> H+
11522 !C
11523 !C POTASSIUM SULFATE
11524 !C
11525 IF (KI*KI*SO4I .GT. A9) THEN
11526 BB =-((WAER(2)-WAER(6)) + WAER(7) - ROOT13 - ROOT14)
11527 CC = (WAER(7)-ROOT13-ROOT14)*(WAER(2)-WAER(6)) + &
11528 0.25D0*(WAER(7)-ROOT13-ROOT14)**2.0
11529 DD =-0.25*((WAER(7)-ROOT13-ROOT14)**2.0*(WAER(2)-WAER(6)) - A9)
11530 CALL POLY32p1(BB, CC, DD, ROOT9, ISLV)
11531 IF (ISLV.NE.0) ROOT9 = TINY
11532 ROOT9 = MIN (ROOT9, WAER(7)/2.0-ROOT13-ROOT14, &
11533 (WAER(2)-WAER(6)), CHI9)
11534 ROOT9 = MAX (ROOT9, ZERO)
11535 PSI9 = CHI9 - ROOT9
11536 ENDIF
11537 PSCONV9 = ABS(PSI9-PSI9O) .LE. EPS*PSI9O
11538 PSI9O = PSI9
11539 !C
11540 !C POTASSIUM NITRATE
11541 !C
11542 IF (KI*NO3I .GT. A13) THEN
11543 BB =-(WAER(4) - ROOT8 + WAER(7) - 2.D0*ROOT9 - ROOT14)
11544 CC = (WAER(4)-ROOT8)*(WAER(7) - 2.D0*ROOT9 - ROOT14) - A13
11545 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
11546 ROOT13A= 0.5D0*(-BB-DD)
11547 ROOT13B= 0.5D0*(-BB+DD)
11548 IF (ZERO.LE.ROOT13A) THEN
11549 ROOT13 = ROOT13A
11550 ELSE
11551 ROOT13 = ROOT13B
11552 ENDIF
11553 ROOT13 = MIN(MAX(ROOT13, ZERO), CHI13)
11554 PSI13 = CHI13-ROOT13
11555 ENDIF
11556 PSCONV13 = ABS(PSI13-PSI13O) .LE. EPS*PSI13O
11557 PSI13O = PSI13
11558 !C
11559 !C POTASSIUM CLORIDE
11560 !C
11561 IF (KI*CLI .GT. A14) THEN
11562 BB =-(WAER(5)-ROOT5-ROOT7 + WAER(7)-2.D0*ROOT9-ROOT13)
11563 CC = (WAER(5)-ROOT5-ROOT7)*(WAER(7)-2.D0*ROOT9-ROOT13)-A14
11564 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
11565 ROOT14A= 0.5D0*(-BB-DD)
11566 ROOT14B= 0.5D0*(-BB+DD)
11567 IF (ZERO.LE.ROOT14A) THEN
11568 ROOT14 = ROOT14A
11569 ELSE
11570 ROOT14 = ROOT14B
11571 ENDIF
11572 ROOT14 = MIN(MAX(ROOT14, ZERO), CHI14)
11573 PSI14 = CHI14-ROOT14
11574 ENDIF
11575 PSCONV14 = ABS(PSI14-PSI14O) .LE. EPS*PSI14O
11576 PSI14O = PSI14
11577 !C
11578 !C AMMONIUM CLORIDE
11579 !C
11580 IF (NH4I*CLI .GT. A5) THEN
11581 BB =-(WAER(5) + WAER(3) - ROOT14 - ROOT7)
11582 CC = (WAER(5) - ROOT14 - ROOT7)*WAER(3) - A5
11583 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
11584 ROOT5A = 0.5D0*(-BB-DD)
11585 ROOT5B = 0.5D0*(-BB+DD)
11586 IF (ZERO.LE.ROOT5A) THEN
11587 ROOT5 = ROOT5A
11588 ELSE
11589 ROOT5 = ROOT5B
11590 ENDIF
11591 ROOT5 = MIN(MAX(ROOT5, ZERO), CHI5)
11592 PSI5 = CHI5-ROOT5
11593 ENDIF
11594 PSCONV5 = ABS(PSI5-PSI5O) .LE. EPS*PSI5O
11595 PSI5O = PSI5
11596 !C
11597 !C SODIUM CLORIDE
11598 !C
11599 IF (NAI*CLI .GT. A7) THEN
11600 BB =-(WAER(5) + WAER(1) - ROOT8 - ROOT14 - ROOT5)
11601 CC = (WAER(5) - ROOT14 - ROOT5)*(WAER(1)-ROOT8) - A7
11602 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
11603 ROOT7A = 0.5D0*(-BB-DD)
11604 ROOT7B = 0.5D0*(-BB+DD)
11605 IF (ZERO.LE.ROOT7A) THEN
11606 ROOT7 = ROOT7A
11607 ELSE
11608 ROOT7 = ROOT7B
11609 ENDIF
11610 ROOT7 = MIN(MAX(ROOT7, ZERO), CHI7)
11611 PSI7 = CHI7-ROOT7
11612 ENDIF
11613 PSCONV7 = ABS(PSI7-PSI7O) .LE. EPS*PSI7O
11614 PSI7O = PSI7
11615 !C
11616 !C SODIUM NITRATE
11617 !C
11618 IF (NAI*NO3I .GT. A8) THEN
11619 BB =-(WAER(4) - ROOT13 + WAER(1) - ROOT7)
11620 CC = (WAER(4) - ROOT13)*(WAER(1)-ROOT7) - A8
11621 DD = SQRT(MAX(BB*BB - 4.D0*CC, TINY))
11622 ROOT8A = 0.5D0*(-BB-DD)
11623 ROOT8B = 0.5D0*(-BB+DD)
11624 IF (ZERO.LE.ROOT8A) THEN
11625 ROOT8 = ROOT8A
11626 ELSE
11627 ROOT8 = ROOT8B
11628 ENDIF
11629 ROOT8 = MIN(MAX(ROOT8, ZERO), CHI8)
11630 PSI8 = CHI8-ROOT8
11631 ENDIF
11632 PSCONV8 = ABS(PSI8-PSI8O) .LE. EPS*PSI8O
11633 PSI8O = PSI8
11634 !C
11635 !C ION CONCENTRATIONS ; CORRECTIONS
11636 !C
11637 KI = MAX (WAER(7) - 2.D0*ROOT9 - ROOT13 - ROOT14, ZERO)
11638 SO4I = MAX (WAER(2)-WAER(6) - ROOT9, ZERO)
11639 NH4I = MAX (WAER(3) - ROOT5, ZERO)
11640 NO3I = MAX (WAER(4) - ROOT13 - ROOT8, ZERO)
11641 CLI = MAX (WAER(5) - ROOT14 - ROOT5 - ROOT7, ZERO)
11642 CAI = ZERO
11643 NAI = MAX (WAER(1) - ROOT7 - ROOT8, ZERO)
11644 MGI = WAER(8)
11645 !C
11646 !C SOLUTION ACIDIC OR BASIC?
11647 !C
11648 GG = 2.D0*SO4I + NO3I + CLI - NAI - NH4I &
11649 - 2.D0*CAI - KI - 2.D0*MGI
11650 IF (GG.GT.TINY) THEN ! H+ in excess
11651 BB =-GG
11652 CC =-AKW
11653 DD = BB*BB - 4.D0*CC
11654 HI = 0.5D0*(-BB + SQRT(DD))
11655 OHI= AKW/HI
11656 ELSE ! OH- in excess
11657 BB = GG
11658 CC =-AKW
11659 DD = BB*BB - 4.D0*CC
11660 OHI= 0.5D0*(-BB + SQRT(DD))
11661 HI = AKW/OHI
11662 ENDIF
11663 !C
11664 !C UNDISSOCIATED SPECIES EQUILIBRIA
11665 !C
11666 IF (HI.GT.OHI) THEN
11667 !C CALL CALCAMAQ2 (-GG, NH4I, OHI, NH3AQ)
11668 !C HI = AKW/OHI
11669 !C HSO4I = ZERO
11670 !C ELSE
11671 !C GGNO3 = MAX(2.D0*SO4I + NO3I - NAI - NH4I - 2.D0*CAI
11672 !C & - KI - 2.D0*MGI, ZERO)
11673 !C GGCL = MAX(GG-GGNO3, ZERO)
11674 !C IF (GGCL .GT.TINY) CALL CALCCLAQ2 (GGCL, CLI, HI, CLAQ) ! HCl
11675 !C IF (GGNO3.GT.TINY) THEN
11676 !C IF (GGCL.LE.TINY) HI = ZERO
11677 !C CALL CALCNIAQ2 (GGNO3, NO3I, HI, NO3AQ) ! HNO3
11678 !C ENDIF
11679 !C
11680 !C CONCENTRATION ADJUSTMENTS ; HSO4 minor species.
11681 !C
11682 CALL CALCHS42p1 (HI, SO4I, ZERO, DEL)
11683 else
11684 del= zero
11685 ENDIF
11686 SO4I = SO4I - DEL
11687 HI = HI - DEL
11688 HSO4I = DEL
11689 !C IF (HI.LE.TINY) HI = SQRT(AKW)
11690 OHI = AKW/HI
11691 !C
11692 IF (HI.LE.TINY) THEN
11693 HI = SQRT(AKW)
11694 OHI = AKW/HI
11695 ENDIF
11696 !C
11697 !C *** SAVE CONCENTRATIONS IN MOLAL ARRAY ******************************
11698 !C
11699 MOLAL(1) = HI
11700 MOLAL(2) = NAI
11701 MOLAL(3) = NH4I
11702 MOLAL(4) = CLI
11703 MOLAL(5) = SO4I
11704 MOLAL(6) = HSO4I
11705 MOLAL(7) = NO3I
11706 MOLAL(8) = CAI
11707 MOLAL(9) = KI
11708 MOLAL(10)= MGI
11709 !C
11710 !C *** CALCULATE WATER **************************************************
11711 !C
11712 CALL CALCMR2p1
11713 !C
11714 !C *** CALCULATE ACTIVITIES OR TERMINATE INTERNAL LOOP *****************
11715 !C
11716 IF (FRST.AND.CALAOU .OR. .NOT.FRST.AND.CALAIN) THEN
11717 CALL CALCACT2p1
11718 ELSE
11719 IF (PSCONV9 .AND. PSCONV13 .AND. PSCONV14 .AND. PSCONV5 &
11720 .AND. PSCONV7 .AND. PSCONV8) GOTO 20
11721 ENDIF
11722 10 CONTINUE
11723 !ccc CALL PUSHERR (0002, 'CALCW2') ! WARNING ERROR: NO CONVERGENCE
11724 !C
11725 !C *** CALCULATE GAS / SOLID SPECIES (LIQUID IN MOLAL ALREADY) *********
11726 !C
11727 20 A2 = (XK2/XKW)*R*TEMP*(GAMA(10)/GAMA(5))**2. ! NH3 <==> NH4+
11728 A3 = XK4 *R*TEMP*(WATER/GAMA(10))**2. ! HNO3 <==> NO3-
11729 A4 = XK3 *R*TEMP*(WATER/GAMA(11))**2. ! HCL <==> CL-
11730 !C
11731 GNH3 = NH4I/HI/A2
11732 GHNO3 = HI*NO3I/A3
11733 GHCL = HI*CLI /A4
11734 !C
11735 GASAQ(1)= NH3AQ
11736 GASAQ(2)= CLAQ
11737 GASAQ(3)= NO3AQ
11738 !C
11739 CNH42S4 = ZERO
11740 CNH4NO3 = ZERO
11741 CNH4CL = CHI5 - PSI5
11742 CNACL = CHI7 - PSI7
11743 CNANO3 = CHI8 - PSI8
11744 CMGSO4 = ZERO
11745 CK2SO4 = CHI9 - PSI9
11746 CCASO4 = MIN (WAER(6), WAER(2))
11747 CCANO32 = ZERO
11748 CKNO3 = CHI13 - PSI13
11749 KCL = CHI14 - PSI14
11750 CMGNO32 = ZERO
11751 CMGCL2 = ZERO
11752 CCACL2 = ZERO
11753 !C
11754 RETURN
11755 !C
11756 !C *** END OF SUBROUTINE CALCW2A ******************************************
11757 !C
11758 END
11759 !C
11760 !C=======================================================================
11761 !C
11762 !C *** ISORROPIA CODE II
11763 !C *** SUBROUTINE CALCW1
11764 !C *** CASE W1
11765 !C
11766 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
11767 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
11768 !C 2. SOLID AEROSOL ONLY
11769 !C 3. SOLIDS POSSIBLE : CaSO4, CA(NO3)2, CACL2, K2SO4, KNO3, KCL, MGSO4,
11770 !C MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL
11771 !C
11772 !C THERE ARE TWO POSSIBLE REGIMES HERE, DEPENDING ON RELATIVE HUMIDITY:
11773 !C 1. WHEN RH >= MDRH ; LIQUID PHASE POSSIBLE (MDRH REGION)
11774 !C 2. WHEN RH < MDRH ; ONLY SOLID PHASE POSSIBLE (SUBROUTINE CALCP1A)
11775 !C
11776 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY,
11777 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
11778 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS & ATHANASIOS NENES
11779 !C
11780 !C=======================================================================
11781 !C
11782 SUBROUTINE CALCW12p1
11783 INCLUDE 'module_isrpia_inc.F'
11784 EXTERNAL CALCW1A2p1, CALCW2A2p1
11785 !C
11786 !C *** REGIME DEPENDS UPON THE AMBIENT RELATIVE HUMIDITY *****************
11787 !C
11788 IF (RH.LT.DRMP1) THEN
11789 SCASE = 'W1 ; SUBCASE 1'
11790 CALL CALCW1A2p1 ! SOLID PHASE ONLY POSSIBLE
11791 SCASE = 'W1 ; SUBCASE 1'
11792 ELSE
11793 SCASE = 'W1 ; SUBCASE 2' ! LIQUID & SOLID PHASE POSSIBLE
11794 CALL CALCMDRPII2p1 (RH, DRMP1, DRCACL2, CALCW1A2p1, CALCW2A2p1)
11795 SCASE = 'W1 ; SUBCASE 2'
11796 ENDIF
11797 !C
11798 RETURN
11799 !C
11800 !C *** END OF SUBROUTINE CALCW1 ******************************************
11801 !C
11802 END
11803 !C
11804 !C=======================================================================
11805 !C
11806 !C *** ISORROPIA CODE II
11807 !C *** SUBROUTINE CALCW1A
11808 !C *** CASE W1A
11809 !C
11810 !C THE MAIN CHARACTERISTICS OF THIS REGIME ARE:
11811 !C 1. SULFATE POOR (SULRAT > 2.0) ; Rcr+Na >= 2.0 ; Rcr > 2)
11812 !C 2. SOLID AEROSOL ONLY
11813 !C 3. SOLIDS POSSIBLE : CaSO4, CA(NO3)2, CACL2, K2SO4, KNO3, KCL, MGSO4,
11814 !C MG(NO3)2, MGCL2, NANO3, NACL, NH4NO3, NH4CL
11815 !C
11816 !C *** COPYRIGHT 1996-2008, UNIVERSITY OF MIAMI, CARNEGIE MELLON UNIVERSITY
11817 !C *** GEORGIA INSTITUTE OF TECHNOLOGY
11818 !C *** WRITTEN BY CHRISTOS FOUNTOUKIS AND ATHANASIOS NENES
11819 !C
11820 !C=======================================================================
11821 !C
11822 SUBROUTINE CALCW1A2p1
11823 INCLUDE 'module_isrpia_inc.F'
11824 !C
11825 !C *** CALCULATE SOLIDS **************************************************
11826 !C
11827 CCASO4 = MIN (WAER(2), WAER(6)) !SOLID CASO4
11828 CAFR = MAX (WAER(6) - CCASO4, ZERO)
11829 SO4FR = MAX (WAER(2) - CCASO4, ZERO)
11830 CK2SO4 = MIN (SO4FR, 0.5D0*WAER(7)) !SOLID K2SO4
11831 FRK = MAX (WAER(7) - 2.D0*CK2SO4, ZERO)
11832 SO4FR = MAX (SO4FR - CK2SO4, ZERO)
11833 CMGSO4 = SO4FR !SOLID MGSO4
11834 FRMG = MAX (WAER(8) - CMGSO4, ZERO)
11835 CNACL = MIN (WAER(1), WAER(5)) !SOLID NACL
11836 FRNA = MAX (WAER(1) - CNACL, ZERO)
11837 CLFR = MAX (WAER(5) - CNACL, ZERO)
11838 CCACL2 = MIN (CAFR, 0.5D0*CLFR) !SOLID CACL2
11839 CAFR = MAX (CAFR - CCACL2, ZERO)
11840 CLFR = MAX (WAER(5) - 2.D0*CCACL2, ZERO)
11841 CCANO32 = MIN (CAFR, 0.5D0*WAER(4)) !SOLID CA(NO3)2
11842 CAFR = MAX (CAFR - CCANO32, ZERO)
11843 FRNO3 = MAX (WAER(4) - 2.D0*CCANO32, ZERO)
11844 CMGCL2 = MIN (FRMG, 0.5D0*CLFR) !SOLID MGCL2
11845 FRMG = MAX (FRMG - CMGCL2, ZERO)
11846 CLFR = MAX (CLFR - 2.D0*CMGCL2, ZERO)
11847 CMGNO32 = MIN (FRMG, 0.5D0*FRNO3) !SOLID MG(NO3)2
11848 FRMG = MAX (FRMG - CMGNO32, ZERO)
11849 FRNO3 = MAX (FRNO3 - 2.D0*CMGNO32, ZERO)
11850 CNANO3 = MIN (FRNA, FRNO3) !SOLID NANO3
11851 FRNA = MAX (FRNA - CNANO3, ZERO)
11852 FRNO3 = MAX (FRNO3 - CNANO3, ZERO)
11853 CKCL = MIN (FRK, CLFR) !SOLID KCL
11854 FRK = MAX (FRK - CKCL, ZERO)
11855 CLFR = MAX (CLFR - CKCL, ZERO)
11856 CKNO3 = MIN (FRK, FRNO3) !SOLID KNO3
11857 FRK = MAX (FRK - CKNO3, ZERO)
11858 FRNO3 = MAX (FRNO3 - CKNO3, ZERO)
11859 !C
11860 !C *** OTHER PHASES ******************************************************
11861 !C
11862 WATER = ZERO
11863 !C
11864 GNH3 = ZERO
11865 GHNO3 = ZERO
11866 GHCL = ZERO
11867 !C
11868 RETURN
11869 !C
11870 !C *** END OF SUBROUTINE CALCW1A *****************************************
11871 !C
11872 END