chem/KPP/mechanisms/cbmz_bb/cbmz_bb.def

   1 #include atoms_red
   2 #include ./cbmz_bb.spc
   3 #include ./cbmz_bb.eqn
   4
   5
   6
   7
   8 #INLINE F90_RATES
   9 !__________________________________________________
  10
  11     REAL(KIND=dp) FUNCTION ARR3( A0,B0, TEMP )
  12     REAL(KIND=dp),INTENT(IN) :: TEMP
  13     REAL(KIND=dp),INTENT(IN):: A0,B0
  14     ARR3 = A0 * EXP(- B0 /TEMP )
  15     END FUNCTION ARR3
  16 !__________________________________________________
  17
  18     REAL(KIND=dp) FUNCTION ARR3MS( A0,B0,TEMP,C_M )
  19     REAL(KIND=dp), INTENT(IN) :: A0,B0
  20     REAL(KIND=dp), INTENT(IN) :: TEMP,C_M
  21
  22     ARR3MS = C_M*A0 *(TEMP/300._dp)**(-B0)
  23     END FUNCTION ARR3MS
  24 !__________________________________________________
  25
  26     REAL(KIND=dp) FUNCTION TROEMS(k0_300K,n,kinf_300K,m,TEMP,C_M)
  27
  28     INTRINSIC LOG10
  29
  30     REAL(KIND=dp), INTENT(IN) :: TEMP      ! TEMPerature [K]
  31     REAL(KIND=dp), INTENT(IN) :: C_M      ! air concentration [molecules/cm3]
  32     REAL(KIND=dp), INTENT(IN) :: k0_300K   ! low pressure limit at 300 K
  33     REAL(KIND=dp), INTENT(IN) :: n         ! exponent for low pressure limit
  34     REAL(KIND=dp), INTENT(IN) :: kinf_300K ! high pressure limit at 300 K
  35     REAL(KIND=dp), INTENT(IN) :: m         ! exponent for high pressure limit
  36     REAL(KIND=dp)             :: zt_help, k0_T, kinf_T, k_ratio
  37
  38     zt_help = TEMP/300._dp
  39     k0_T    = k0_300K   * zt_help**(n) * C_M ! k_0   at current T
  40     kinf_T  = kinf_300K * zt_help**(m)        ! k_inf at current T
  41     k_ratio = k0_T/kinf_T
  42     TROEMS   = k0_T/(1._dp+k_ratio)*0.6_dp**(1._dp/(1._dp+LOG10(k_ratio)**2))
  43
  44     END FUNCTION TROEMS
  45 !__________________________________________________
  46
  47     REAL(KIND=dp) FUNCTION TROEEMS(A, B, k0_300K,n,kinf_300K,m,TEMP,C_M)
  48
  49     INTRINSIC LOG10
  50
  51     REAL(KIND=dp), INTENT(IN) :: TEMP      ! TEMPerature [K]
  52     REAL(KIND=dp), INTENT(IN) :: C_M      ! air concentration [molecules/cm3]
  53     REAL(KIND=dp), INTENT(IN) :: k0_300K   ! low pressure limit at 300 K
  54     REAL(KIND=dp), INTENT(IN) :: n         ! exponent for low pressure limit
  55     REAL(KIND=dp), INTENT(IN) :: kinf_300K ! high pressure limit at 300 K
  56     REAL(KIND=dp), INTENT(IN) :: m         ! exponent for high pressure limit
  57     REAL(KIND=dp), INTENT(IN) :: A, B
  58     REAL(KIND=dp)             :: zt_help, k0_T, kinf_T, k_ratio, troe
  59
  60
  61     zt_help = TEMP/300._dp
  62     k0_T    = k0_300K   * zt_help**(n) * C_M ! k_0   at current T
  63     kinf_T  = kinf_300K * zt_help**(m)        ! k_inf at current T
  64     k_ratio = k0_T/kinf_T
  65     troe   = k0_T/(1._dp+k_ratio)*0.6_dp**(1._dp/(1._dp+LOG10(k_ratio)**2))
  66
  67     TROEEMS = A * EXP( - B / TEMP) * troe
  68     END FUNCTION TROEEMS
  69
  70 !__________________________________________________
  71
  72
  73    REAL(KIND=dp) FUNCTION k46( TEMP, C_M )
  74    REAL(KIND=dp), INTENT(IN) :: TEMP, C_M
  75    REAL(KIND=dp) :: k0, k2, k3
  76    k0=7.2E-15_dp * EXP(785._dp/TEMP)
  77    k2=4.1E-16_dp * EXP(1440._dp/TEMP)
  78    k3=1.9E-33_dp * EXP(725._dp/TEMP)
  79    k46=k0+k3/(1+k3/k2)
  80    END FUNCTION k46
  81 !__________________________________________________
  82    REAL(KIND=dp) FUNCTION RK_HO_HNO3( TEMP, C_M )
  83    REAL(KIND=dp), INTENT(IN) :: TEMP, C_M
  84    REAL(KIND=dp) :: k1, k2, k3
  85    k1=7.2E-15_dp * EXP(785._dp/TEMP)
  86    k2=1.9E-33_dp * EXP(725._dp/TEMP)
  87    k3=4.1E-16_dp * EXP(1440._dp/TEMP)
  88    RK_HO_HNO3=k1+(C_M*k2)/(1+(C_M*k2)/k3)
  89    END FUNCTION RK_HO_HNO3
  90 !__________________________________________________
  91    REAL(KIND=dp) FUNCTION RK_2HO2( TEMP, C_M )
  92    REAL(KIND=dp), INTENT(IN) :: TEMP, C_M
  93    REAL(KIND=dp) :: k1, k2, k3
  94    k1=2.3E-13_dp * EXP(600._dp/TEMP)
  95    k2=1.7E-33_dp * EXP(1000._dp/TEMP)
  96    RK_2HO2=k1+(C_M*k2)
  97    END FUNCTION RK_2HO2
  98 !__________________________________________________
  99    REAL(KIND=dp) FUNCTION RK_2HO2_H2O( TEMP, C_M )
 100    REAL(KIND=dp), INTENT(IN) :: TEMP, C_M
 101    REAL(KIND=dp) :: k1, k2, k3
 102    k1=2.3E-13_dp * EXP(600._dp/TEMP)
 103    k2=1.7E-33_dp * EXP(1000._dp/TEMP) * C_M
 104    k3=1.4E-21_dp * EXP(2200._dp/TEMP)
 105    RK_2HO2_H2O=(k1+k2)*k3
 106    END FUNCTION RK_2HO2_H2O
 107 !__________________________________________________
 108    REAL(KIND=dp) FUNCTION RK_CO_HO( TEMP, C_M )
 109    REAL(KIND=dp), INTENT(IN) :: TEMP, C_M
 110    RK_CO_HO =1.5e-13 * (1.0 + 8.18e-23 * TEMP * C_M)
 111    END FUNCTION RK_CO_HO
 112 !__________________________________________________
 113    REAL(KIND=dp) FUNCTION peroxy(K,X1,X2,X3,X4,X5,X6,X7,X8,X9,X10, &
 114      TEMP,C_M)
 115    REAL(KIND=dp), INTENT(IN) :: X1,X2,X3,X4,X5,X6,X7,X8,X9,X10
 116    REAL(KIND=dp), INTENT(IN) :: TEMP,C_M
 117    INTEGER :: nperox, I, J, K
 118    PARAMETER(nperox=10)
 119    REAL(KIND=dp) :: Aperox(nperox,nperox),Bperox(nperox,nperox)
 120    REAL(KIND=dp) :: RK_PEROX(nperox,nperox)
 121    REAL(KIND=dp) :: RK_PARAM(nperox),SPEROX(nperox)
 122 !
 123    SPEROX(1)=X1
 124    SPEROX(2)=X2
 125    SPEROX(3)=X3
 126    SPEROX(4)=X4
 127    SPEROX(5)=X5
 128    SPEROX(6)=X6
 129    SPEROX(7)=X7
 130    SPEROX(8)=X8
 131    SPEROX(9)=X9
 132    SPEROX(10)=X10
 133 !
 134    Aperox(1,1)=2.5e-13
 135    Aperox(2,2)=6.8e-14
 136    Aperox(3,3)=2.9e-12
 137    Aperox(4,4)=8.0e-12
 138    Aperox(5,5)=1.0e-12
 139    Aperox(6,6)=5.3e-16
 140    Aperox(7,7)=3.1e-14
 141    Aperox(8,8)=3.1e-14
 142    Aperox(9,9)=3.1e-14
 143    Aperox(10,10)=3.1e-14
 144    Bperox(1,1)=190.
 145    Bperox(2,2)=0.0
 146    Bperox(3,3)=500.
 147    Bperox(4,4)=0.0
 148    Bperox(5,5)=0.0
 149    Bperox(6,6)=1980.
 150    Bperox(7,7)=1000.
 151    Bperox(8,8)=1000.
 152    Bperox(9,9)=1000.
 153    Bperox(10,10)=1000.
 154    DO I=1,nperox
 155    DO J=1,nperox
 156      IF(I.NE.J) THEN
 157        Aperox(I,J)=2.0*SQRT(Aperox(I,I)*Aperox(J,J))
 158        Bperox(I,J)=0.5*(Bperox(I,I)+Bperox(J,J))
 159      ENDIF
 160    ENDDO
 161    ENDDO
 162    Aperox(3,1)=1.3e-12
 163    Aperox(1,3)=1.3e-12
 164    Bperox(3,1)=640.0
 165    Bperox(1,3)=640.0
 166 !
 167    DO I=1,nperox
 168      RK_PARAM(I)=0.0
 169    ENDDO
 170    DO I=1,nperox
 171    DO J=1,nperox
 172      RK_PEROX(I,J)=ARR3(Aperox(I,J),-Bperox(I,J),TEMP)
 173      RK_PARAM(I)=RK_PARAM(I)+RK_PEROX(I,J)*SPEROX(J)
 174    ENDDO
 175    ENDDO
 176    peroxy=RK_PARAM(K)
 177 !
 178    END FUNCTION peroxy
 179 !__________________________________________________
 180 #ENDINLINE