chem/KPP/mechanisms/crimech/crimech.def

   1 #include atoms_red
   2 #include ./crimech.spc
   3 #include ./crimech.eqn
   4
   5
   6
   7
   8 #INLINE F90_RATES
   9 !************** SPECIAL RATE FUNCTIONS **********************
  10
  11 REAL(KIND=dp) FUNCTION k46( TEMP, C_M )
  12     REAL(KIND=dp), INTENT(IN) :: temp, c_m
  13     REAL(KIND=dp) :: k0, k2, k3
  14
  15    k0=7.2E-15_dp * EXP(785._dp/TEMP)
  16    k2=4.1E-16_dp * EXP(1440._dp/TEMP)
  17    k3=1.9E-33_dp * EXP(725._dp/TEMP)  * C_M
  18
  19    k46=k0+k3/(1+k3/k2)
  20
  21 !   print*,'k46=',k46
  22 END FUNCTION k46
  23
  24 REAL(KIND=dp) FUNCTION k47( TEMP, C_M )
  25     REAL(KIND=dp), INTENT(IN) :: temp, c_m
  26     REAL(KIND=dp) :: k0, ki, fc, x, ssign, f12
  27     k0 = 3.00d-31*((temp/300.0)**(-3.3))*C_M
  28     ki = 1.50d-12
  29     fc = 0.6
  30     x = 1.0d+0
  31     ssign = dsign(x,(k0-ki))
  32     f12 =10**(dlog10(fc)/(1.0+(ssign*(ABS(dlog10(k0/ki)))**(2.0))))
  33     k47=(k0*ki*f12)/(k0+ki)
  34 !    print*,'k47=',k47
  35 END FUNCTION k47
  36
  37 REAL(KIND=dp) FUNCTION k48( TEMP, C_M )
  38     REAL(KIND=dp), INTENT(IN) :: temp, c_m
  39     REAL(KIND=dp) :: k0, ki, fc, x, ssign, f17
  40     k0 = 5.00d-30*((temp/298.0)**(-1.5))*C_M
  41     ki = 9.40d-12*EXP(-700.0/temp)
  42     fc = (EXP(-temp/580.0) + EXP(-2320.0/temp))
  43     x = 1.0d+0
  44     ssign = dsign(x,(k0-ki))
  45     f17=10**(dlog10(fc)/(1.0+(ssign*(ABS(dlog10(k0/ki)))**(2.0))))
  46     k48=(k0*ki*f17)/(k0+ki)
  47 !    print*,'k48=',k48
  48 END FUNCTION k48
  49
  50       REAL(KIND=dp) FUNCTION RJPL( K0300, Q, KU300, R, M, T )
  51       REAL(KIND=dp) :: k0300,q,ku300,r,m,t
  52       REAL(KIND=dp) :: tt,k0,ku,k0m,kk,lgkk,e,f
  53 ! JPL standard three body reaction rate format extended
  54       TT= T / 3.D2
  55       K0= K0300 * exp(-1._dp*Q*log(TT))
  56       KU= KU300 * exp(-1._dp*R*log(TT))
  57       K0M= K0 * M
  58       KK= K0M / KU
  59       LGKK=0.43429448190324926_dp * LOG(KK) ! = log10(KK)
  60       E=1.D0 / ( 1.D0 + LGKK*LGKK )
  61       F=exp(-0.5108256237659887_dp*E)       ! -0.51=log(0.6)
  62       RJPL = F * K0M / ( 1.D0 + KK )
  63 !      print*,'RJPL=',RJPL
  64       END FUNCTION
  65 !---------------------------------------------------------------------
  66
  67
  68
  69       REAL(KIND=dp) FUNCTION RALKE( K0300, Q, KU, Fc, M, T )
  70       REAL(KIND=dp) :: k0300,q,m,t,Fc
  71       real(KIND=dp) :: tt,k0,ku,k0m,kk,lgkk,e,f
  72 ! special function for alkene+OH reactions
  73       TT= T / 3.D2
  74       K0= K0300 * exp(-1._dp*Q*log(TT))
  75       K0M= K0 * M
  76       KK= K0M / KU
  77       LGKK=0.43429448190324926_dp * LOG(KK) ! = log10(KK)
  78       E=1.D0 / ( 1.D0 + LGKK*LGKK )
  79       F=exp(log(Fc)*E)
  80       RALKE = F * K0M / ( 1.D0 + KK )
  81 !      print*,'RALKE=',RALKE
  82       END FUNCTION
  83
  84
  85         real(kind=dp) function iupac_ch3sch3(a2,b2,a3,b3,cin_o2,temp)
  86                 !rate calculation for CH3SCH3 + OH = CH3SCH3OO + H2O
  87                 ! from IUPAC report (www.iupac-kinetic.ch.cam.ac.uk)
  88                 real(kind=dp) :: cin_o2, tr, temp
  89                 real(kind=dp) :: a2, b2, a3, b3
  90
  91                 tr = 1._dp + ARR2(a3,b3,temp)*cin_o2
  92                 iupac_ch3sch3 = ARR2(a2,b2,temp)*cin_o2/tr
  93
  94         end function iupac_ch3sch3
  95
  96 !---------------------------------------------------------------------
  97
  98 !- SAN: adding standard 3-body reaction using convention of MCM & IUPAC recommendations
  99 ! - Explicit form of TROE reactions
 100 !       Based on Atkinson et. al. 2004
 101
 102 REAL(KIND=dp) FUNCTION KMT_IUPAC(k0_300K,n,kinf_300K,m,Fc,temp,cair)
 103
 104     INTRINSIC LOG10
 105
 106         REAL(KIND=dp), INTENT(IN) :: temp      ! temperature [K]
 107     REAL(KIND=dp), INTENT(IN) :: cair      ! air concentration [molecules/cm3]
 108     REAL(KIND=dp), INTENT(IN) :: k0_300K   ! low pressure limit at 300 K
 109     REAL(KIND=dp), INTENT(IN) :: n         ! exponent for low pressure limit
 110         !!! n.b. - remember to flip sign of exponents from IUPAC data sheets !!!
 111     REAL(KIND=dp), INTENT(IN) :: kinf_300K ! high pressure limit at 300 K
 112     REAL(KIND=dp), INTENT(IN) :: m         ! exponent for high pressure limit
 113     REAL(KIND=dp), INTENT(IN) :: Fc        ! Approximate broadening factor
 114
 115     REAL(KIND=dp) :: zt_help, k0_T, kinf_T, k_ratio, Nint, F_exp
 116
 117     zt_help = 300._dp/temp
 118     k0_T    = k0_300K   * zt_help**(n) * cair ! k_0   at current T
 119     kinf_T  = kinf_300K * zt_help**(m)        ! k_inf at current T
 120     k_ratio = k0_T/kinf_T
 121     Nint = 0.75_dp - 1.27_dp*LOG10(Fc)
 122     ! Calculate explicit broadening factor:
 123     F_exp = Fc ** (1._dp / (1._dp + ( LOG10(k_ratio) / Nint )**2._dp ) )
 124
 125     KMT_IUPAC   = k0_T/(1._dp+k_ratio) * F_exp
 126
 127 END FUNCTION KMT_IUPAC
 128
 129 !---------------------------------------------------------------------
 130
 131 !- SAN: Function for calculating NO + OH [+ M] 3-body reaction
 132 !- Explicit form of TROE reaction with temperature dependent Fc
 133
 134 REAL(KIND=dp) FUNCTION KMT_OH_NO(temp,cair)
 135
 136     INTRINSIC LOG10
 137
 138         REAL(KIND=dp), INTENT(IN) :: temp      ! temperature [K]
 139     REAL(KIND=dp), INTENT(IN) :: cair      ! air concentration [molecules/cm3]
 140
 141     REAL(KIND=dp) :: k0_300K, n, kinf_300K, m, zt_help
 142     REAL(KIND=dp) :: k0_T, kinf_T, k_ratio, Nint, Fc, F_exp
 143
 144     k0_300K = 7.4D-31                                           ! low pressure limit at 300 K
 145     n           = 2.4_dp                                                ! exponent for low pressure limit
 146     kinf_300K = 3.3D-11                                         ! high pressure limit at 300 K
 147     m           = 0.3_dp                                                ! exponent for high pressure limit
 148
 149     zt_help = 300._dp/temp
 150     k0_T    = k0_300K   * zt_help**(n) * cair ! k_0   at current T
 151     kinf_T  = kinf_300K * zt_help**(m)        ! k_inf at current T
 152     k_ratio = k0_T/kinf_T
 153
 154     ! OH + NO [+ M] uses temperature dependent Fc:
 155     Fc = exp(-temp / 1420._dp)
 156
 157     Nint = 0.75_dp - 1.27_dp*LOG10(Fc)
 158
 159     ! Calculate explicit broadening factor:
 160     F_exp = Fc ** (1._dp / (1._dp + ( LOG10(k_ratio) / Nint )**2._dp ) )
 161
 162     KMT_OH_NO = k0_T/(1._dp+k_ratio) * F_exp
 163
 164 END FUNCTION KMT_OH_NO
 165
 166
 167
 168
 169 #ENDINLINE
 170
 171