diff --git a/capram_convert/capram24_red.txt b/capram_convert/capram24_red.txt new file mode 100644 index 00000000..93ca7299 --- /dev/null +++ b/capram_convert/capram24_red.txt @@ -0,0 +1,748 @@ +COMMENT All the names of non-ionic aqueous phase species begin with a, cations end +COMMENT with p and anions end with m, respectively. + +COMMENT CLASS: HENRY, TYPE: TEMP3 +COMMENT Phase transfer +COMMENT Kh = A exp(B (1/T - 1/298)) +COMMENT B = dH/R [K] +COMMENT Further uptake parameters according to Schwartz's approach (alpha, Dg) +COMMENT are read elsewhere in the program + +CLASS: HENRY +CO2 = aCO2 +TEMP3: A: 3.1e-2 B: 2423.0 + +CLASS: HENRY +O3 = aO3 +TEMP3: A: 1.14e-2 B: 2300.0 + +CLASS: HENRY +HO2 = aHO2 +TEMP3: A: 9.0e3 B: 0.0 + +CLASS: HENRY +HO = aHO +TEMP3: A: 25.0 B: 5280.0 + +CLASS: HENRY +H2O2 = aH2O2 +TEMP3: A: 1.02e5 B: 6340.0 + +CLASS: HENRY +NO2 = aNO2 +TEMP3: A: 1.2e-2 B: 1263.0 + +CLASS: HENRY +HONO = aHONO +TEMP3: A: 49.0 B: 4880.0 + +CLASS: HENRY +HNO3 = aHNO3 +TEMP3: A: 2.1e5 B: 8700.0 + +CLASS: HENRY +NO3 = aNO3 +TEMP3: A: 6.0e-1 B: 0.0 + +CLASS: HENRY +N2O5 = aN2O5 +TEMP3: A: 1.4e0 B: 0.0 + +CLASS: HENRY +NH3 = aNH3 +TEMP3: A: 60.7 B: 3920.0 + +CLASS: HENRY +HCL = aHCL +TEMP3: A: 1.1 B: 2020.0 + +CLASS: HENRY +HCHO = aHCHO +TEMP3: A: 2.5 B: 7216.0 + +CLASS: HENRY +ORA1 = aORA1 +TEMP3: A: 5.53e3 B: 5630.0 + +CLASS: HENRY +SO2 = aSO2 +TEMP3: A: 1.24 B: 3247.0 + +CLASS: HENRY +OP1 = aOP1 +TEMP3: A: 310.0 B: 5607.0 + +CLASS: HENRY +ORA2 = aORA2 +TEMP3: A: 5.5e3 B: 5890.0 + +CLASS: HENRY +MO2 = aMO2 +TEMP3: A: 310.0 B: 5607.0 + +CLASS: HENRY +ETHPX = aETHPX +TEMP3: A: 340.0 B: 87.0 + +CLASS: HENRY +ETOH = aETOH +TEMP3: A: 1.9e2 B: 6290.0 + +CLASS: HENRY +CH3OH = aCH3OH +TEMP3: A: 2.2e2 B: 5390.0 + +CLASS: HENRY +ALD = aALD +TEMP3: A: 4.8 B: 6254.0 + +CLASS: HENRY +BR2 = aBR2 +TEMP3: A: 7.58e-1 B: 3800.0 + +CLASS: HENRY +CL2 = aCL2 +TEMP3: A: 9.15e-2 B: 2490.0 + +CLASS: HENRY +SULF = aSULF +TEMP3: A: 8.7e11 B: 0.0 + +CLASS: HENRY +HNO4 = aHNO4 +TEMP3: A: 3e4 B: 0.0 + +CLASS: HENRY +ACO3 = aACO3 +TEMP3: A: 6.69e2 B: 5893.0 + +CLASS: HENRY +GLY = aGLY +TEMP3: A: 1.4 B: 0.0 + +CLASS: HENRY +[O2] = aO2 +TEMP3: A: 1.3e-3 B: 1700.0 + +CLASS: HENRY +CLNO2 = aCLNO2 +TEMP3: A: 0.024 B: 0.0 + +CLASS: HENRY +BRNO2 = aBRNO2 +TEMP3: A: 0.3 B: 0.0 + +CLASS: HENRY +BRCL = aBRCL +TEMP3: A: 0.94 B: 0.0 + +CLASS: HENRY +NO = aNO +TEMP3: A: 1.9e-3 B: 0.0 + +COMMENT CLASS: AQUA, TYPE: PHOTABC photolysis reactions according to +COMMENT j = A * exp (B *(1 - 1 /(cos (C * chi)); A = jmax; chi = zenith angle + +CLASS: AQUA +FEOHpp = FEpp + aHO +PHOTABC: A: 4.76e-03 B: 2.19894e+00 C: 0.76087e+00 + +CLASS: AQUA +NO3m = aNO2 + aHO + OHm +PHOTABC: A: 4.57e-7 B: 2.59408e+00 C: 0.77213e+00 + +CLASS: AQUA +aH2O2 = aHO + aHO +PHOTABC: A: 7.64e-06 B: 2.46425e+00 C: 0.76355e+00 + +CLASS: AQUA +FEC2O42m = FEpp + C2O4mm + aCO2 + CO2m +PHOTABC: A: 2.47e-2 B: 1.95825e+00 C: 0.76782e+00 + +COMMENT CLASS: AQUA; TYPE: TEMP3 +COMMENT TEmperature dependent reation +COMMENT k(T)=A*exp(B*(1/T-1/298)) +COMMENT A=k(298 K) +COMMENT B=-Ea/R + +CLASS: AQUA +aH2O2 + FEpp = FEppp + aHO + OHm +TEMP3: A: 50.0 B: 0.0 + +CLASS: AQUA +aH2O2 + CUp = CUpp + aHO + OHm +TEMP3: A: 7.0e3 B: 0.0 + +CLASS: AQUA +O2m + FEppp = FEpp + aO2 +TEMP3: A: 1.5e8 B: 0.0 + +CLASS: AQUA +aHO2 + FEOHpp = FEpp + aO2 + [aH2O] +TEMP3: A: 1.3e5 B: 0.0 + +CLASS: AQUA +O2m + FEOHpp = FEpp + aO2 + OHm +TEMP3: A: 1.5e8 B: 0.0 + +CLASS: AQUA +O2m + FEpp = FEppp + aH2O2 -2.0 Hp +TEMP3: A: 1.0e7 B: 0.0 + +CLASS: AQUA +aHO2 + FEpp = FEppp + aH2O2 -1.0 Hp +TEMP3: A: 1.2e6 B: -5050.0 + +CLASS: AQUA +aHO + FEpp = FEOHpp +TEMP3: A: 4.3e8 B: -1100.0 + +CLASS: AQUA +O2m + CUp = CUpp + aH2O2 -2.0 Hp +TEMP3: A: 1e10 B: 0.0 + +CLASS: AQUA +aHO2 + CUp = CUpp + aH2O2 -1.0 Hp +TEMP3: A: 2.3e9 B: 0.0 + +CLASS: AQUA +aHO2 + CUpp = CUp + aO2 + Hp +TEMP3: A: 1.0e8 B: 0.0 + +CLASS: AQUA +O2m + CUpp = CUp + aO2 +TEMP3: A: 8.0e9 B: 0.0 + +CLASS: AQUA +FEppp + CUp = FEpp + CUpp +TEMP3: A: 1.3e7 B: 0.0 + +CLASS: AQUA +FEOHpp + CUp = FEpp + CUpp + OHm +TEMP3: A: 1.3e7 B: 0.0 + +CLASS: AQUA +aO3 + O2m = O3m + aO2 +TEMP3: A: 1.5e9 B: -2200.0 + +CLASS: AQUA +aHO3 = aHO + aO2 +TEMP3: A: 330.0 B: -4500.0 + +CLASS: AQUA +aH2O2 + aHO = aHO2 + [aH2O] +TEMP3: A: 3.0e7 B: -1680.0 + +CLASS: AQUA +HSO3m + aHO = SO3m + [aH2O] +TEMP3: A: 2.7e9 B: 0.0 + +CLASS: AQUA +CUp + aO2 = CUpp + O2m +TEMP3: A: 4.6e5 B: 0.0 + +CLASS: AQUA +FEpp + aO3 = FEOpp + aO2 +TEMP3: A: 8.2e5 B: -4690.0 + +CLASS: AQUA +FEOpp + CLm = FEppp + CLOHm -1.0 Hp +TEMP3: A: 100.0 B: 0.0 + +CLASS: AQUA +FEOpp + FEpp = 2 FEppp + 2 OHm +TEMP3: A: 7.2e4 B: -842.0 + +CLASS: AQUA +aN2O5 = NO2p + NO3m +TEMP3: A: 1e9 B: 0.0 + +CLASS: AQUA +NO2p + [aH2O] = NO3m + Hp + Hp +TEMP3: A: 8.9e7 B: 0.0 + +CLASS: AQUA +aNO3 + HSO3m = NO3m + Hp + SO3m +TEMP3: A: 1.3e9 B: -2000 + +CLASS: AQUA +aNO3 + SO4mm = NO3m + SO4m +TEMP3: A: 1e5 B: 0.0 + +CLASS: AQUA +NO4m = NO2m + aO2 +TEMP3: A: 1.0 B: 0.0 + +CLASS: AQUA +aHNO4 + HSO3m = HSO4m + Hp + NO3m +TEMP3: A: 3.3e5 B: 0.0 + +CLASS: AQUA +NO2p + CLm = aCLNO2 +TEMP3: A: 1e10 B: 0.0 + +CLASS: AQUA +NO2p + BRm = aBRNO2 +TEMP3: A: 1e10 B: 0.0 + +CLASS: AQUA +aCLNO2 + BRm = NO2m + aBRCL +TEMP3: A: 5e6 B: 0.0 + +CLASS: AQUA +aBRNO2 + BRm = aBR2 + NO2m +TEMP3: A: 2.55e4 B: 0.0 + +CLASS: AQUA +aBRNO2 + CLm = NO2m + aBRCL +TEMP3: A: 10.0 B: 0.0 + +CLASS: AQUA +HMSm + aHO = CHOHSO3m + [aH2O] +TEMP3: A: 3.0e8 B: 0.0 + +CLASS: AQUA +CHOHSO3m + aO2 = O2CHOHSO3m +TEMP3: A: 2.6e9 B: 0.0 + +CLASS: AQUA +O2CHOHSO3m = aHO2 + CHOSO3m +TEMP3: A: 1.7e4 B: 0.0 + +CLASS: AQUA +O2CHOHSO3m = aO2CHO + HSO3m +TEMP3: A: 7.0e3 B: 0.0 + +CLASS: AQUA +CHOSO3m + [aH2O] = HSO3m + aORA1 +TEMP3: A: 1.26e-2 B: 0.0 + +CLASS: AQUA +aO2CHO + [aH2O] = aORA1 + aHO2 +TEMP3: A: 44.32 B: 0.0 + +CLASS: AQUA +HSO3m + aH2O2 + Hp = SO4mm + [aH2O] + 2 Hp +TEMP3: A: 7.2e7 B: -4000.0 + +CLASS: AQUA +HSO3m + aO3 = SO4mm + Hp + aO2 +TEMP3: A: 3.7e5 B: -5530.0 + +CLASS: AQUA +SO3mm + aO3 = SO4mm + aO2 +TEMP3: A: 1.5e9 B: -5280.0 + +CLASS: AQUA +SO5m + FEpp = HSO5m + FEOHpp +TEMP3: A: 2.65e7 B: -5809.0 + +CLASS: AQUA +HSO5m + FEpp = SO4m + FEOHpp +TEMP3: A: 3.0e4 B: 0.0 + +CLASS: AQUA +FEpp + SO4m = FEOHpp + SO4mm + Hp +TEMP3: A: 4.6e9 B: 2165.0 + +CLASS: AQUA +SO5m + SO5m = SO4m + SO4m + aO2 +TEMP3: A: 2.2e8 B: -2600.0 + +CLASS: AQUA +SO5m + aHO2 = SO5O2Hm +TEMP3: A: 1.7e9 B: 0.0 + +CLASS: AQUA +SO5O2mm = HSO5m + aO2 -1.0 Hp +TEMP3: A: 1.2e3 B: 0.0 + +CLASS: AQUA +SO3m + aO2 = SO5m +TEMP3: A: 2.5e9 B: 0.0 + +CLASS: AQUA +SO4m + [aH2O] = SO4mm + aHO + Hp +TEMP3: A: 11.0 B: -1110.0 + +CLASS: AQUA +HSO5m + HSO3m + Hp = 2 SO4mm + 3 Hp +TEMP3: A: 7.14e6 B: 0.0 + +CLASS: AQUA +aCH3OH + aHO = [aH2O] + aCH2OH +TEMP3: A: 1.0e9 B: -580.0 + +CLASS: AQUA +aCH2OH + aO2 = aO2CH2OH +TEMP3: A: 2e9 B: 0.0 + +CLASS: AQUA +aO2CH2OH + aO2CH2OH = aCH3OH + aO2 + aHCHO +TEMP3: A: 1.05e9 B: 0.0 + +CLASS: AQUA +aETOH + aHO = [aH2O] + aCH3CHOH +TEMP3: A: 1.9e9 B: 0.0 + +CLASS: AQUA +aCH3CHOH + aO2 = aO2CH3CHOH +TEMP3: A: 2e9 B: 0.0 + +CLASS: AQUA +aO2CH3CHOH = aALD + aHO2 +TEMP3: A: 52.0 B: -7217.0 + +CLASS: AQUA +aCH2OH2 + aHO = aCHOH2 + [aH2O] +TEMP3: A: 1.0e9 B: -1020.0 + +CLASS: AQUA +aCHOH2 + aO2 = aHO2 + aORA1 +TEMP3: A: 2e9 B: 0.0 + +CLASS: AQUA +aCH3CHOH2 + aHO = [aH2O] + aCH3COH2 +TEMP3: A: 1.2e9 B: 0.0 + +CLASS: AQUA +aALD + aHO = [aH2O] + aCH3CO +TEMP3: A: 3.6e9 B: 0.0 + +CLASS: AQUA +aORA1 + aHO = aCO2H + [aH2O] +TEMP3: A: 1.3e8 B: -1000.0 + +CLASS: AQUA +HCOOm + aHO = aCO2H + OHm +TEMP3: A: 3.2e9 B: -1000.0 + +CLASS: AQUA +aORA2 + aHO = [aH2O] + aCH2COOH +TEMP3: A: 1.5e7 B: -1330.0 + +CLASS: AQUA +MCOOm + aHO = [aH2O] + CH2COOm +TEMP3: A: 1.0e8 B: -1800.0 + +CLASS: AQUA +aCH2COOH + aO2 = aACO3 +TEMP3: A: 1.7e9 B: 0.0 + +CLASS: AQUA +aMO2 + aMO2 = aCH3OH + aHCHO + aO2 +TEMP3: A: 7.4e7 B: -2200.0 + +CLASS: AQUA +aMO2 + aMO2 = aCH3O + aCH3O + aO2 +TEMP3: A: 3.6e7 B: -2200.0 + +CLASS: AQUA +aACO3 + aACO3 = aMO2 + aMO2 + aCO2 + aCO2 + aO2 +TEMP3: A: 1.5e8 B: 0.0 + +CLASS: AQUA +aMO2 + HSO3m = aOP1 + SO3m +TEMP3: A: 5.0e5 B: 0.0 + +CLASS: AQUA +aETHPX + aETHPX = aCH3CH2O + aCH3CH2O + aO2 +TEMP3: A: 1.0e8 B: 750.0 + +CLASS: AQUA +aCH3CH2O = aCH3CHOH +TEMP3: A: 1e6 B: 0.0 + +CLASS: AQUA +aHO + HC2O4m = [aH2O] + C2O4m +TEMP3: A: 3.2e7 B: 0.0 + +CLASS: AQUA +aHO + C2O4mm = OHm + C2O4m +TEMP3: A: 5.3e6 B: 0.0 + +CLASS: AQUA +C2O4m + aO2 = aCO2 + O2m + aCO2 +TEMP3: A: 2e9 B: 0.0 + +CLASS: AQUA +aHO + aCHOH2CHOH2 = [aH2O] + aCOH2CHOH2 +TEMP3: A: 1.1e9 B: -1516.0 + +CLASS: AQUA +aCOH2CHOH2 + aO2 = aO2COH2CHOH2 +TEMP3: A: 1.38e9 B: 0.0 + +CLASS: AQUA +aO2COH2CHOH2 = aHO2 + aCHOH2COOH +TEMP3: A: 2e9 B: 0.0 + +CLASS: AQUA +aHO + aCHOH2COOH = [aH2O] + aCOH2COOH +TEMP3: A: 1.1e9 B: -1516.0 + +CLASS: AQUA +aCOH2COOH + aO2 = aO2COH2COOH +TEMP3: A: 2e9 B: 0.0 + +CLASS: AQUA +aO2COH2COOH = aHO2 + aH2C2O4 +TEMP3: A: 2e9 B: 0.0 + +CLASS: AQUA +aCH3COH2 + aO2 = aCH3COH2OO +TEMP3: A: 2e9 B: 0.0 + +CLASS: AQUA +aCH3COH2OO = Hp + Hp + MCOOm + O2m +TEMP3: A: 1e5 B: 0.0 + +CLASS: AQUA +aCH3O = aCH2OH +TEMP3: A: 1e6 B: 0.0 + +CLASS: AQUA +CH2COOm + aO2 = O2CH2COOm +TEMP3: A: 2e9 B: 0.0 + +CLASS: AQUA +O2CH2COOm + O2CH2COOm = 2 CHOH2COOm + aH2O2 +TEMP3: A: 2e7 B: 0.0 + +CLASS: AQUA +CO2m + aO2 = aCO2 + O2m +TEMP3: A: 4e9 B: 0.0 + +CLASS: AQUA +CL2m + FEpp = 2 CLm + FEppp +TEMP3: A: 1.0e7 B: -3030.0 + +CLASS: AQUA +CL2m + aHO2 = 2 CLm + Hp + aO2 +TEMP3: A: 1.3e10 B: 0.0 + +CLASS: AQUA +CL2m + HSO3m = 2 CLm + Hp + SO3m +TEMP3: A: 1.7e8 B: -400.0 + +CLASS: AQUA +aCL2 + [aH2O] = Hp + CLm + aHOCL +TEMP3: A: 0.4 B: -7900.0 + +CLASS: AQUA +CL2m + [aH2O] = Hp + CLm + CLm + aHO +TEMP3: A: 6.0 B: 0.0 + +CLASS: AQUA +BRm + SO4m = SO4mm + aBR +TEMP3: A: 2.1e9 B: 0.0 + +CLASS: AQUA +BRm + aNO3 = NO3m + aBR +TEMP3: A: 3.8e9 B: 0.0 + +CLASS: AQUA +BR2m + BR2m = aBR2 + 2 BRm +TEMP3: A: 1.7e9 B: 0.0 + +CLASS: AQUA +BR2m + FEpp = 2 BRm + FEppp +TEMP3: A: 3.6e6 B: -3330.0 + +CLASS: AQUA +BR2m + aH2O2 = 2 BRm + Hp + aHO2 +TEMP3: A: 1.0e5 B: 0.0 + +CLASS: AQUA +BR2m + aHO2 = 2 BRm + aO2 + Hp +TEMP3: A: 6.5e9 B: 0.0 + +CLASS: AQUA +BR2m + HSO3m = 2 BRm + Hp + SO3m +TEMP3: A: 5.0e7 B: -780.0 + +CLASS: AQUA +aBR2 + [aH2O] = Hp + BRm + aHOBR +TEMP3: A: 0.031 B: -7500.0 + +CLASS: AQUA +BROHm = aBR + OHm +TEMP3: A: 4.2e6 B: 0.0 + +COMMENT CLASS: DISS, TYPE: DTEMP +COMMENT Temperature dependent dissociation +COMMENT Ke = A exp(B*(1/T - 1/298)); +COMMENT B=-Ea/R +COMMENT C = k(back reaction) + + +COMMENT CLASS: DISS, TYPE: DCONST +COMMENT Dissociation +COMMENT Ke = A +COMMENT B= k(back reaction) + +CLASS: DISS +[aH2O] = OHm + Hp +DTEMP: A: 1.8e-16 B: -6800.0 C: 1.3e11 + +CLASS: AQUA +aCO2 + [aH2O] = aH2CO3 +TEMP3: A: 4.3e-2 B: -9250.0 + +CLASS: AQUA +aH2CO3 = aCO2 + [aH2O] +TEMP3: A: 5.6e4 B: -8500.0 + +CLASS: DISS +aH2CO3 = HCO3m + Hp +DCONST: A: 2.0e-04 B: 5.0e10 + +CLASS: DISS +aHCL = CLm + Hp +DTEMP: A: 1.72e+6 B: 6890.0 C: 2.9e5 + +CLASS: DISS +aNH3 + [aH2O] = NH4p + OHm +DTEMP: A: 3.17e-7 B: -560.0 C: 3.4e10 + +CLASS: DISS +aHO2 = O2m + Hp +DCONST: A: 1.6e-5 B: 5.0e10 + +CLASS: DISS +aHNO3 = NO3m + Hp +DTEMP: A: 22.0 B: 1800.0 C: 5.0e10 + +CLASS: DISS +aHONO = NO2m + Hp +DTEMP: A: 5.3e-4 B: -1760.0 C: 5.0e10 + +CLASS: DISS +aHNO4 = NO4m + Hp +DCONST: A: 1.0e-5 B: 5.0e10 + +CLASS: DISS +aNO2 + aHO2 = aHNO4 +DCONST: A: 2.2e9 B: 4.6e-3 + +CLASS: DISS +aSO2 + [aH2O] = HSO3m + Hp +DTEMP: A: 3.13e-4 B: 1940.0 C: 2.0e8 + +CLASS: DISS +HSO3m = SO3mm + Hp +DTEMP: A: 6.22e-8 B: 1960.0 C: 5.0e10 + +CLASS: DISS +aSULF = HSO4m + Hp +DCONST: A: 1000.0 B: 5e10 + +CLASS: DISS +HSO4m = Hp + SO4mm +DTEMP: A: 1.02e-2 B: 2700.0 C: 1e11 + +CLASS: DISS +aORA1 = Hp + HCOOm +DTEMP: A: 1.77e-4 B: 12 C: 5e10 + +CLASS: DISS +aORA2 = Hp + MCOOm +DTEMP: A: 1.75e-5 B: 46.0 C: 5e10 + +CLASS: DISS +FEppp + [aH2O] = FEOHpp + Hp +DCONST: A: 1.1e-4 B: 4.3e8 + +CLASS: DISS +aHCHO + [aH2O] = aCH2OH2 +DTEMP: A: 36.0 B: 4030.0 C: 5.1e-3 + +CLASS: DISS +aALD + [aH2O] = aCH3CHOH2 +DTEMP: A: 2.46e-2 B: 2500.0 C: 5.69e-3 + +CLASS: DISS +HSO3m + aCH2OH2 = HMSm + [aH2O] +DTEMP: A: 2e8 B: -2500.0 C: 2.2e-9 + +CLASS: AQUA +SO3mm + aCH2OH2 = HMSm + OHm +TEMP3: A: 1.36e5 B: -2450.0 + +CLASS: AQUA +HMSm + OHm = SO3mm + aCH2OH2 +TEMP3: A: 4.15e3 B: -5530.0 + +CLASS: DISS +aCL + CLm = CL2m +DCONST: A: 1.4e5 B: 6e4 + +CLASS: DISS +aBR + BRm = BR2m +DCONST: A: 6.32e5 B: 1.9e4 + +CLASS: DISS +CLm + aHO = CLOHm +DCONST: A: 0.7 B: 6.1e9 + +CLASS: DISS +CLOHm + Hp = aCL + [aH2O] +DCONST: A: 5.1e6 B: 4100.0 + +CLASS: DISS +BRm + aHO = BROHm +DCONST: A: 333.0 B: 3.3e7 + +CLASS: DISS +BROHm + Hp = aBR + [aH2O] +DCONST: A: 1.8e12 B: 2.45e-2 + +CLASS: DISS +aHO3 = Hp + O3m +DCONST: A: 6.3e-9 B: 5.2e+10 + +CLASS: DISS +CHOHSO3m = CHOSO3mm + Hp +DCONST: A: 1.34e-6 B: 4.4e10 + +CLASS: DISS +SO5O2Hm = Hp + SO5O2mm +DCONST: A: 1.5e-5 B: 5e10 + +CLASS: DISS +HC2O4m = C2O4mm + Hp +DCONST: A: 6.25e-5 B: 5.0e10 + +CLASS: DISS +aCHOH2COOH = Hp + CHOH2COOm +DCONST: A: 3.16e-4 B: 2e10 + +CLASS: DISS +aGLY + [aH2O] = aCHOH2CHOH2 +DCONST: A: 3900.0 B: 5.5e-3 + +CLASS: DISS +FEppp + C2O4mm = FEC2O4p +DCONST: A: 2.9e9 B: 3e-3 + +CLASS: DISS +FEC2O4p + C2O4mm = FEC2O42m +DCONST: A: 6.3e6 B: 3e-3 + +CLASS: DISS +SO4m + CLm = SO4mm + aCL +DCONST: A: 1.2 B: 2.1e8 + +CLASS: DISS +aNO3 + CLm = NO3m + aCL +DTEMP: A: 3.4 B: -4300.0 C: 1e8 + +CLASS: DISS +aCH3CO + [aH2O] = aCH3COH2 +DTEMP: A: 367.0 B: 0.0 C: 3e4 + +CLASS: DISS +aACO3 = Hp + O2CH2COOm +DTEMP: A: 1.75e-5 B: 46.0 C: 5e10 + + diff --git a/capram_convert/config.json b/capram_convert/config.json new file mode 100644 index 00000000..4629149f --- /dev/null +++ b/capram_convert/config.json @@ -0,0 +1,6 @@ +{ + "camp-files" : [ + "camp_data/species.json", + "camp_data/mechanism.json" + ] +} diff --git a/capram_convert/convert.py b/capram_convert/convert.py new file mode 100644 index 00000000..56ebfeae --- /dev/null +++ b/capram_convert/convert.py @@ -0,0 +1,350 @@ +import re +import json +import numpy as np + +# file from https://capram.tropos.de/capram_24.html +with open("capram24_red.txt") as f: + content = f.readlines() + +## +# comments here taken from the capram file +## + +# CLASS: HENRY, TYPE: TEMP3 +# Phase transfer +# Kh = A exp(B (1/T - 1/298)) +# B = dH/R [K] +# Further uptake parameters according to Schwartz's approach (alpha, Dg) +# are read elsewhere in the program +# for example, henry['CO2'] = {A: '3.1e-2', B: '2423.0'} +henry = list() + +# CLASS: AQUA, TYPE: PHOTABC photolysis reactions according to +# j = A * exp (B *(1 - 1 /(cos (C * chi)); A = jmax; chi = zenith angle +aqua_photo = list() + +# CLASS: AQUA; TYPE: TEMP3 +# TEmperature dependent reation +# k(T)=A*exp(B*(1/T-1/298)) +# A=k(298 K) +# B=-Ea/R +aqua_temp = list() + +# CLASS: DISS, TYPE: DTEMP +# Temperature dependent dissociation +# Ke = A exp(B*(1/T - 1/298)); +# B=-Ea/R +# C = k(back reaction) +diss_with_c = list() +# CLASS: DISS, TYPE: DCONST +# Dissociation +# Ke = A +# B= k(back reaction) +diss_without_c = list() + +# pattern that matches A, B, and optionall C constants for PHOTABC and TEMP3 reactions +# thanks chatgpt +constants_pattern = re.compile(r"(PHOTABC|TEMP3|DCONST|DTEMP):\s+A:\s+([\d\.e+-]+)\s+B:\s+([\d\.e+-]+)(?:\s+C:\s+([\d\.e+-]+))?") +reaction_pattern = re.compile(r"^([^=]*)=([^=]*)$") +stoichiemetric_coefficient_pattern = re.compile(r"^(-?\d+(?:\.\d+)?)([A-Za-z]*)") + +def parse_reactants_products(line): + match = reaction_pattern.search(line.replace(" ", "")) + if match: + reactants = combine_stoichiometric_coeffs(match.group(1).strip()) + products = combine_stoichiometric_coeffs(match.group(2).strip()) + # now, go through the lists of products and reactants and combine like species + # e.g., sometimes the list of products is like CL2m + [aH2O] = Hp + CLm + CLm + aHO + # this should end up being represented as if it were written like CL2m + [aH2O] = Hp + 2CLm + aHO + # same thing, but for reactants + return convert_reactants_to_quantity(reactants), convert_products_to_yield(products) + +def combine_stoichiometric_coeffs(species): + # given this: O2m + FEpp = FEppp + aH2O2 -2.0 Hp + # output this for the products: ['FEppp', 'aH2O2', '-2.0Hp'] + groups = [i for i in re.split(r'([+-])', species) if i != '+'] + result = [] + for i, group in enumerate(groups): + if (i > 0) and (groups[i-1] == '-'): + result.append(groups[i-1] + group) + elif group != '-': + result.append(group) + + return result + +def convert_reactants_to_quantity(reactants): + # first, combine duplicated products + react = {} + for reactant in reactants: + existing = react.get(reactant, 0.0) + quantity = 1.0 + + # check if this has a coefficient + match = stoichiemetric_coefficient_pattern.search(reactant) + if match: + # it does! add that coefficient as the yeidl + quantity = float(match.group(1)) + print(reactant, match.groups()) + # also, use the matched text as the species name so that the species name doesn't include the yield + reactant = match.group(2) + react[reactant] = existing + quantity + + reactants = [] + for name, quantity in react.items(): + spec = dict(name=name, type="CHEM_SPEC", ) + spec["qty"] = quantity + reactants.append(spec) + + # now, go through each product and, when there's a + return reactants + +def convert_products_to_yield(products): + # first, combine duplicated products + prods = {} + for product in products: + existing = prods.get(product, 0.0) + _yield = 1.0 + + # check if this has a coefficient + match = stoichiemetric_coefficient_pattern.search(product) + if match: + # it does! add that coefficient as the yeidl + _yield = float(match.group(1)) + # also, use the matched text as the species name so that the species name doesn't include the yield + product = match.group(2) + prods[product] = existing + _yield + + products = [] + for name, _yield in prods.items(): + spec = dict(name=name, type="CHEM_SPEC", ) + spec["yield"] = _yield + products.append(spec) + + # now, go through each product and, when there's a + return products + +line_index = 0 +# there are a few AQUA type reactions in the dissociation reactions, +# when those exist, add them to the appropriate array +while line_index < len(content): + line = content[line_index].strip() + if line.startswith('CLASS'): + type = line.split(':')[1].strip() + if type == 'HENRY': + reactants, products = parse_reactants_products(content[line_index + 1]) + match = constants_pattern.search(content[line_index + 2]) + type, A, B, C = match.group(1), float(match.group(2)), float(match.group(3)), match.group(4) + henry.append(dict(reactants = reactants, products=products, A=A, B=B)) + line_index += 2 + elif type == 'AQUA': + reactants, products = parse_reactants_products(content[line_index + 1]) + match = constants_pattern.search(content[line_index + 2]) + type, A, B, C = match.group(1), float(match.group(2)), float(match.group(3)), match.group(4) + if type == 'PHOTABC': + aqua_photo.append(dict(reactants = reactants, products=products, A=A, B=B, C=float(C))) + elif type == 'TEMP3': + aqua_temp.append(dict(reactants = reactants, products=products, A=A, B=B)) + else: + print(f"Unknown aqua type: {type}") + line_index += 2 + elif type == 'DISS': + reactants, products = parse_reactants_products(content[line_index + 1]) + match = constants_pattern.search(content[line_index + 2]) + type, A, B, C = match.group(1), float(match.group(2)), float(match.group(3)), match.group(4) + if C is None: + diss_without_c.append(dict(reactants = reactants, products=products, A=A, B=B)) + else: + diss_with_c.append(dict(reactants = reactants, products=products, A=A, B=B, C=float(C))) + else: + print(f'Unknown type: {type}') + line_index += 1 + + +species = dict() + +henrys_law_reactions = list() +aerosol_phase_species = set() + +aerosol_phase_name = "cloud water" + +for item in henry: + gas_phase = item['reactants'][0] + aero_phase = item['products'][0] + + aerosol_phase_species.add(aero_phase['name']) + + spec = dict(name=gas_phase['name'], type="CHEM_SPEC") + spec["HLC(298K) [M Pa-1]"] = item['A'] + spec["HLC exp factor [K]"] = item['B'] + spec["diffusion coeff [m2 s-1]"] = 1.00 # TODO: replace + spec["N star"] = 1.00 # TODO: replace + species[gas_phase['name']] = spec + + species[aero_phase['name']] = dict(name=aero_phase['name'], type="CHEM_SPEC") + + henrys_law_reactions.append( + { + "type" : "HL_PHASE_TRANSFER", + "gas-phase species" : gas_phase['name'], + "aerosol phase" : aerosol_phase_name, + "aerosol-phase species" : aero_phase['name'], + "aerosol-phase water" : "[aH2O]" + } + ) + +aero_phase_species = [ +] + +for collection in [aqua_photo, aqua_temp, diss_with_c, diss_without_c]: + for item in collection: + for reactant in item['reactants']: + if reactant['name'] not in species: + spec = dict(name=reactant['name'], type="CHEM_SPEC") + species[reactant['name']] = spec + for product in item['products']: + if product['name'] not in species: + spec = dict(name=product['name'], type="CHEM_SPEC") + species[product['name']] = spec + +with open('species.json', 'w') as f: + json.dump( + { + "camp-data" : list(species.values()) + }, f, indent=2 + ) + +# TODO: aqueous phase photolysis reactions are calculated like this in capram2.4 +# j = A * exp (B *(1 - 1 /(cos (C * chi)); A = jmax; chi = zenith angle +# +# We recoded the A, B, and C values but have not done anything with them. Figure out what to do +photolysis_reactions = [ + { + "type": "PHOTOLYSIS", + "reactants": { + reactant['name']: { 'qty': reactant['qty'] } for reactant in reaction["reactants"] + }, + "products": { + product['name']: { 'yield': product['yield'] } for product in reaction["products"] + } + } + for reaction in aqua_photo +] + +# CAMP uses this formula: A * exp(-Ea/Kb * (1/T)) * (T/D) ** B * (1 + E*P) +# CAPRAM uses A*exp(B * (1/T - 1/298)) +# +# The A in CAPRAM is not equal to A in CAMP. A in CAPRAM is the rate constant at 298 K (A=k(298K)) +# +# To convert CAPRAM's A into CAMP's A, +# A * exp(B*(1/T - 1/298)) +# = A * exp(B/T) * exp(-B/298) +# = (A * exp(-B/298)) * exp(B/T) +# = A_ * exp(-B/298) +# with A_ = A * exp(-B/298) +# Then specify the "C" option of the the CAMP configuaration +# by setting it equal to -B of CAPRAM. +# +# CAMP's B, D, and E are all left as the default values +# For example +# CAPRAM A = 50, B=0 -> CAMP A = A(capram)*exp(-1 * B(capram) / 298), C(camp) = B(capram) +# +# + +arrhenius_reactions = list() +for reaction in aqua_temp: + arrhenius_reactions.append( + { + "type": "ARRHENIUS", + "reactants": { + reactant['name']: { 'qty': reactant['qty'] } for reactant in reaction["reactants"] + }, + "products": { + product['name']: { 'yield': product['yield'] } for product in reaction["products"] + }, + "A" : reaction['A'] * np.exp(-1 * reaction['B'] / 298), + "C" : reaction['B'], + "aerosol phase" : aerosol_phase_name, + "aerosol-phase water" : "[aH2O]" + } + ) + aerosol_phase_species.update([ reactant['name'] for reactant in reaction['reactants']]) + aerosol_phase_species.update([ product['name'] for product in reaction['products']]) + + +aqueous_equilibrium = list() +for reaction in diss_with_c: + aqueous_equilibrium.append( + { + "type": "AQUEOUS_EQUILIBRIUM", + "reactants": { + reactant['name']: { 'qty': reactant['qty'] } for reactant in reaction["reactants"] + }, + "products": { + product['name']: { 'yield': product['yield'] } for product in reaction["products"] + }, + "A" : reaction['A'], + "C" : reaction['B'], + "k_reverse" : reaction['C'], + "phase": aerosol_phase_name, + "aerosol-phase water" : "[aH2O]" + } + ) + aerosol_phase_species.update([ reactant['name'] for reactant in reaction['reactants']]) + aerosol_phase_species.update([ product['name'] for product in reaction['products']]) + +for reaction in diss_without_c: + aqueous_equilibrium.append( + { + "type": "AQUEOUS_EQUILIBRIUM", + "reactants": { + reactant['name']: { 'qty': reactant['qty'] } for reactant in reaction["reactants"] + }, + "products": { + product['name']: { 'yield': product['yield'] } for product in reaction["products"] + }, + "A" : reaction['A'], + "C" : 0, + "k_reverse" : reaction['B'], + "phase": aerosol_phase_name, + "aerosol-phase water" : "[aH2O]" + } + ) + aerosol_phase_species.update([ reactant['name'] for reactant in reaction['reactants']]) + aerosol_phase_species.update([ product['name'] for product in reaction['products']]) + +mechanisms = { + "camp-data" : [ + { + "name": "CAPRAM2.4 reduced", + "type" : "MECHANISM", + "url": "https://capram.tropos.de/capram_24.html", + "reactions": [ + *photolysis_reactions, + *arrhenius_reactions, + *aqueous_equilibrium, + *henrys_law_reactions + ] + }, + { + "name" : aerosol_phase_name, + "type" : "AERO_PHASE", + "species" : list(aerosol_phase_species) + }, + { + "type" : "AERO_REP_MODAL_BINNED_MASS", + "name" : "my aero rep 2", + "modes/bins" : + { + "the mode" : + { + "type" : "MODAL", + "phases" : [aerosol_phase_name], + "shape" : "LOG_NORMAL" + } + } + } + ] +} + +with open('mechanism.json', 'w') as f: + json.dump(mechanisms, f, indent=2) \ No newline at end of file diff --git a/capram_convert/mechanism.json b/capram_convert/mechanism.json new file mode 100644 index 00000000..08028bc1 --- /dev/null +++ b/capram_convert/mechanism.json @@ -0,0 +1,3641 @@ +{ + "camp-data": [ + { + "name": "CAPRAM2.4 reduced", + "type": "MECHANISM", + "url": "https://capram.tropos.de/capram_24.html", + "reactions": [ + { + "type": "PHOTOLYSIS", + "reactants": { + "FEOHpp": { + "qty": 1.0 + } + }, + "products": { + "FEpp": { + "yield": 1.0 + }, + "aHO": { + "yield": 1.0 + } + } + }, + { + "type": "PHOTOLYSIS", + "reactants": { + "NO3m": { + "qty": 1.0 + } + }, + "products": { + "aNO2": { + "yield": 1.0 + }, + "aHO": { + "yield": 1.0 + }, + "OHm": { + "yield": 1.0 + } + } + }, + { + "type": "PHOTOLYSIS", + "reactants": { + "aH2O2": { + "qty": 1.0 + } + }, + "products": { + "aHO": { + "yield": 2.0 + } + } + }, + { + "type": "PHOTOLYSIS", + "reactants": { + "FEC2O42m": { + "qty": 1.0 + } + }, + "products": { + "FEpp": { + "yield": 1.0 + }, + "C2O4mm": { + "yield": 1.0 + }, + "aCO2": { + "yield": 1.0 + }, + "CO2m": { + "yield": 1.0 + } + } + }, + { + "type": "ARRHENIUS", + "reactants": { + "aH2O2": { + "qty": 1.0 + }, + "FEpp": { + "qty": 1.0 + } + }, + "products": { + "FEppp": { + "yield": 1.0 + }, + "aHO": { + "yield": 1.0 + }, + "OHm": { + "yield": 1.0 + } + }, + "A": 50.0, + "C": 0.0, + "aerosol phase": "cloud water", + "aerosol-phase water": "[aH2O]" + }, + { + "type": "ARRHENIUS", + "reactants": { + "aH2O2": { + "qty": 1.0 + }, + "CUp": { + "qty": 1.0 + } + }, + "products": { + "CUpp": { + "yield": 1.0 + }, + "aHO": { + "yield": 1.0 + }, + "OHm": { + "yield": 1.0 + } + }, + "A": 7000.0, + "C": 0.0, + "aerosol phase": "cloud water", + "aerosol-phase water": "[aH2O]" + }, + { + "type": "ARRHENIUS", + "reactants": { + "O2m": { + "qty": 1.0 + }, + "FEppp": { + "qty": 1.0 + } + }, + "products": { + "FEpp": { + "yield": 1.0 + }, + "aO2": { + "yield": 1.0 + } + }, + "A": 150000000.0, + "C": 0.0, + "aerosol phase": "cloud water", + "aerosol-phase water": "[aH2O]" + }, + { + "type": "ARRHENIUS", + "reactants": { + "aHO2": { + "qty": 1.0 + }, + "FEOHpp": { + "qty": 1.0 + } + }, + "products": { + "FEpp": { + "yield": 1.0 + }, + "aO2": { + "yield": 1.0 + }, + "[aH2O]": { + "yield": 1.0 + } + }, + "A": 130000.0, + "C": 0.0, + "aerosol phase": "cloud water", + "aerosol-phase water": "[aH2O]" + }, + { + "type": "ARRHENIUS", + "reactants": { + "O2m": { + "qty": 1.0 + }, + "FEOHpp": { + "qty": 1.0 + } + }, + "products": { + "FEpp": { + "yield": 1.0 + }, + "aO2": { + "yield": 1.0 + }, + "OHm": { + "yield": 1.0 + } + }, + "A": 150000000.0, + "C": 0.0, + "aerosol phase": "cloud water", + "aerosol-phase water": "[aH2O]" + }, + { + "type": "ARRHENIUS", + "reactants": { + "O2m": { + "qty": 1.0 + }, + "FEpp": { + "qty": 1.0 + } + }, + "products": { + "FEppp": { + "yield": 1.0 + }, + "aH2O2": { + "yield": 1.0 + }, + "Hp": { + "yield": -2.0 + } + }, + "A": 10000000.0, + "C": 0.0, + "aerosol phase": "cloud water", + "aerosol-phase water": "[aH2O]" + }, + { + "type": "ARRHENIUS", + "reactants": { + "aHO2": { + "qty": 1.0 + }, + "FEpp": { + "qty": 1.0 + } + }, + "products": { + "FEppp": { + "yield": 1.0 + }, + "aH2O2": { + "yield": 1.0 + }, + "Hp": { + "yield": -1.0 + } + }, + "A": 27470692899786.598, + "C": -5050.0, + "aerosol phase": "cloud water", + "aerosol-phase water": "[aH2O]" + }, + { + "type": "ARRHENIUS", + "reactants": { + "aHO": { + "qty": 1.0 + }, + "FEpp": { + "qty": 1.0 + } + }, + "products": { + "FEOHpp": { + "yield": 1.0 + } + }, + "A": 17241255673.805157, + "C": -1100.0, + "aerosol phase": "cloud water", + "aerosol-phase water": "[aH2O]" + }, + { + "type": "ARRHENIUS", + "reactants": { + "O2m": { + "qty": 1.0 + }, + "CUp": { + "qty": 1.0 + } + }, + "products": { + "CUpp": { + "yield": 1.0 + }, + "aH2O2": { + "yield": 1.0 + }, + "Hp": { + "yield": -2.0 + } + }, + "A": 10000000000.0, + "C": 0.0, + "aerosol phase": "cloud water", + "aerosol-phase water": "[aH2O]" + }, + { + "type": "ARRHENIUS", + "reactants": { + "aHO2": { + "qty": 1.0 + }, + "CUp": { + "qty": 1.0 + } + }, + "products": { + "CUpp": { + "yield": 1.0 + }, + "aH2O2": { + "yield": 1.0 + }, + "Hp": { + "yield": -1.0 + } + }, + "A": 2300000000.0, + "C": 0.0, + "aerosol phase": "cloud water", + "aerosol-phase water": "[aH2O]" + }, + { + "type": "ARRHENIUS", + "reactants": { + "aHO2": { + "qty": 1.0 + }, + "CUpp": { + "qty": 1.0 + } + }, + "products": { + "CUp": { + "yield": 1.0 + }, + "aO2": { + "yield": 1.0 + }, + "Hp": { + "yield": 1.0 + } + }, + "A": 100000000.0, + "C": 0.0, + "aerosol phase": "cloud water", + "aerosol-phase water": "[aH2O]" + }, + { + "type": "ARRHENIUS", + "reactants": { + "O2m": { + "qty": 1.0 + }, + "CUpp": { + "qty": 1.0 + } + }, + "products": { + "CUp": { + "yield": 1.0 + }, + "aO2": { + 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+ "aHOBR", + "aALD", + "aH2CO3", + "aNO3", + "aCO2H", + "aMO2", + "aHCHO", + "FEOpp", + "aBR", + "C2O4mm", + "aO2COH2CHOH2", + "SO5O2Hm", + "aCHOH2CHOH2", + "aCL2", + "aACO3", + "aCH2OH", + "MCOOm", + "CL2m", + "SO3m", + "aCH3COH2", + "aHNO4", + "NH4p", + "HSO3m", + "aCO2", + "HSO4m", + "FEppp", + "OHm", + "aCHOH2COOH", + "CLOHm", + "NO3m", + "BRm", + "aNO", + "aBR2", + "O3m", + "aH2C2O4", + "aORA1", + "aCH3CHOH", + "HSO5m", + "aCH3COH2OO", + "aHONO", + "aCH3O", + "aNO2", + "aBRCL", + "aGLY", + "aCLNO2", + "CHOHSO3m", + "aSULF", + "CHOH", + "aORA2", + "aCH3OH", + "FEC2O4p", + "C2O4m", + "SO3mm", + "Hp", + "O2m", + "aH2O2", + "aO2CHO", + "HMSm", + "aOP1", + "CO2m", + "aCHOH2", + "O2CHOHSO3m", + "FEC2O42m", + "aO2CH3CHOH", + "HC2O4m", + "aHOCL", + "SO5m", + "aCH3CO", + "aN2O5", + "NO4m", + "CH2COOm", + "CHOSO3mm", + "aCOH2CHOH2", + "CHOSO3m", + "O2CH2COOm", + "aNH3", + "aHO3", + "aCH2COOH", + "CLm", + "HCOOm", + "aO3", + "NO2m", + "aCL", + "SO", + "aCH3CHOH2", + "NO2p", + "CUp", + "CHOH2COOm", + "CUpp", + "aETOH", + "aBRNO2", + "aCOH2COOH", + "aO2CH2OH", + "SO4m", + "FEpp", + "aCH2OH2", + "aO2COH2COOH", + "aO2", + "aHO2", + "[aH2O]", + "aHO", + "aHNO3", + "SO5O2mm", + "FEOHpp" + ] + }, + { + "type": "AERO_REP_MODAL_BINNED_MASS", + "name": "my aero rep 2", + "modes/bins": { + "the mode": { + "type": "MODAL", + "phases": [ + "cloud water" + ], + "shape": "LOG_NORMAL" + } + } + } + ] +} \ No newline at end of file diff --git a/capram_convert/species.json b/capram_convert/species.json new file mode 100644 index 00000000..a852c9e7 --- /dev/null +++ b/capram_convert/species.json @@ -0,0 +1,716 @@ +{ + "camp-data": [ + { + "name": "CO2", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 0.031, + "HLC exp factor [K]": 2423.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aCO2", + "type": "CHEM_SPEC" + }, + { + "name": "O3", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 0.0114, + "HLC exp factor [K]": 2300.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aO3", + "type": "CHEM_SPEC" + }, + { + "name": "HO2", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 9000.0, + "HLC exp factor [K]": 0.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aHO2", + "type": "CHEM_SPEC" + }, + { + "name": "HO", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 25.0, + "HLC exp factor [K]": 5280.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aHO", + "type": "CHEM_SPEC" + }, + { + "name": "H2O2", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 102000.0, + "HLC exp factor [K]": 6340.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aH2O2", + "type": "CHEM_SPEC" + }, + { + "name": "NO2", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 0.012, + "HLC exp factor [K]": 1263.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aNO2", + "type": "CHEM_SPEC" + }, + { + "name": "HONO", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 49.0, + "HLC exp factor [K]": 4880.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aHONO", + "type": "CHEM_SPEC" + }, + { + "name": "HNO3", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 210000.0, + "HLC exp factor [K]": 8700.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aHNO3", + "type": "CHEM_SPEC" + }, + { + "name": "NO3", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 0.6, + "HLC exp factor [K]": 0.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aNO3", + "type": "CHEM_SPEC" + }, + { + "name": "N2O5", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 1.4, + "HLC exp factor [K]": 0.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aN2O5", + "type": "CHEM_SPEC" + }, + { + "name": "NH3", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 60.7, + "HLC exp factor [K]": 3920.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aNH3", + "type": "CHEM_SPEC" + }, + { + "name": "HCL", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 1.1, + "HLC exp factor [K]": 2020.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aHCL", + "type": "CHEM_SPEC" + }, + { + "name": "HCHO", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 2.5, + "HLC exp factor [K]": 7216.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aHCHO", + "type": "CHEM_SPEC" + }, + { + "name": "ORA1", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 5530.0, + "HLC exp factor [K]": 5630.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aORA1", + "type": "CHEM_SPEC" + }, + { + "name": "SO2", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 1.24, + "HLC exp factor [K]": 3247.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aSO2", + "type": "CHEM_SPEC" + }, + { + "name": "OP1", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 310.0, + "HLC exp factor [K]": 5607.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aOP1", + "type": "CHEM_SPEC" + }, + { + "name": "ORA2", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 5500.0, + "HLC exp factor [K]": 5890.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aORA2", + "type": "CHEM_SPEC" + }, + { + "name": "MO2", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 310.0, + "HLC exp factor [K]": 5607.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aMO2", + "type": "CHEM_SPEC" + }, + { + "name": "ETHPX", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 340.0, + "HLC exp factor [K]": 87.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aETHPX", + "type": "CHEM_SPEC" + }, + { + "name": "ETOH", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 190.0, + "HLC exp factor [K]": 6290.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aETOH", + "type": "CHEM_SPEC" + }, + { + "name": "CH3OH", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 220.0, + "HLC exp factor [K]": 5390.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aCH3OH", + "type": "CHEM_SPEC" + }, + { + "name": "ALD", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 4.8, + "HLC exp factor [K]": 6254.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aALD", + "type": "CHEM_SPEC" + }, + { + "name": "BR2", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 0.758, + "HLC exp factor [K]": 3800.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aBR2", + "type": "CHEM_SPEC" + }, + { + "name": "CL2", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 0.0915, + "HLC exp factor [K]": 2490.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aCL2", + "type": "CHEM_SPEC" + }, + { + "name": "SULF", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 870000000000.0, + "HLC exp factor [K]": 0.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aSULF", + "type": "CHEM_SPEC" + }, + { + "name": "HNO4", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 30000.0, + "HLC exp factor [K]": 0.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aHNO4", + "type": "CHEM_SPEC" + }, + { + "name": "ACO3", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 669.0, + "HLC exp factor [K]": 5893.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aACO3", + "type": "CHEM_SPEC" + }, + { + "name": "GLY", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 1.4, + "HLC exp factor [K]": 0.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aGLY", + "type": "CHEM_SPEC" + }, + { + "name": "[O2]", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 0.0013, + "HLC exp factor [K]": 1700.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aO2", + "type": "CHEM_SPEC" + }, + { + "name": "CLNO2", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 0.024, + "HLC exp factor [K]": 0.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aCLNO2", + "type": "CHEM_SPEC" + }, + { + "name": "BRNO2", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 0.3, + "HLC exp factor [K]": 0.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aBRNO2", + "type": "CHEM_SPEC" + }, + { + "name": "BRCL", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 0.94, + "HLC exp factor [K]": 0.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aBRCL", + "type": "CHEM_SPEC" + }, + { + "name": "NO", + "type": "CHEM_SPEC", + "HLC(298K) [M Pa-1]": 0.0019, + "HLC exp factor [K]": 0.0, + "diffusion coeff [m2 s-1]": 1.0, + "N star": 1.0 + }, + { + "name": "aNO", + "type": "CHEM_SPEC" + }, + { + "name": "FEOHpp", + "type": "CHEM_SPEC" + }, + { + "name": "FEpp", + "type": "CHEM_SPEC" + }, + { + "name": "NO3m", + "type": "CHEM_SPEC" + }, + { + "name": "OHm", + "type": "CHEM_SPEC" + }, + { + "name": "FEC2O42m", + "type": "CHEM_SPEC" + }, + { + "name": "C2O4mm", + "type": "CHEM_SPEC" + }, + { + "name": "CO2m", + "type": "CHEM_SPEC" + }, + { + "name": "FEppp", + "type": "CHEM_SPEC" + }, + { + "name": "CUp", + "type": "CHEM_SPEC" + }, + { + "name": "CUpp", + "type": "CHEM_SPEC" + }, + { + "name": "O2m", + "type": "CHEM_SPEC" + }, + { + "name": "[aH2O]", + "type": "CHEM_SPEC" + }, + { + "name": "Hp", + "type": "CHEM_SPEC" + }, + { + "name": "O3m", + "type": "CHEM_SPEC" + }, + { + "name": "aHO3", + "type": "CHEM_SPEC" + }, + { + "name": "HSO3m", + "type": "CHEM_SPEC" + }, + { + "name": "SO3m", + "type": "CHEM_SPEC" + }, + { + "name": "FEOpp", + "type": "CHEM_SPEC" + }, + { + "name": "CLm", + "type": "CHEM_SPEC" + }, + { + "name": "CLOHm", + "type": "CHEM_SPEC" + }, + { + "name": "NO2p", + "type": "CHEM_SPEC" + }, + { + "name": "SO4mm", + "type": "CHEM_SPEC" + }, + { + "name": "SO4m", + "type": "CHEM_SPEC" + }, + { + "name": "NO4m", + "type": "CHEM_SPEC" + }, + { + "name": "NO2m", + "type": "CHEM_SPEC" + }, + { + "name": "HSO4m", + "type": "CHEM_SPEC" + }, + { + "name": "BRm", + "type": "CHEM_SPEC" + }, + { + "name": "HMSm", + "type": "CHEM_SPEC" + }, + { + "name": "CHOHSO3m", + "type": "CHEM_SPEC" + }, + { + "name": "O2CHOHSO3m", + "type": "CHEM_SPEC" + }, + { + "name": "CHOSO3m", + "type": "CHEM_SPEC" + }, + { + "name": "aO2CHO", + "type": "CHEM_SPEC" + }, + { + "name": "SO3mm", + "type": "CHEM_SPEC" + }, + { + "name": "SO5m", + "type": "CHEM_SPEC" + }, + { + "name": "HSO5m", + "type": "CHEM_SPEC" + }, + { + "name": "SO5O2Hm", + "type": "CHEM_SPEC" + }, + { + "name": "SO5O2mm", + "type": "CHEM_SPEC" + }, + { + "name": "SO", + "type": "CHEM_SPEC" + }, + { + "name": "aCH2OH", + "type": "CHEM_SPEC" + }, + { + "name": "aO2CH2OH", + "type": "CHEM_SPEC" + }, + { + "name": "aCH3CHOH", + "type": "CHEM_SPEC" + }, + { + "name": "aO2CH3CHOH", + "type": "CHEM_SPEC" + }, + { + "name": "aCH2OH2", + "type": "CHEM_SPEC" + }, + { + "name": "aCHOH2", + "type": "CHEM_SPEC" + }, + { + "name": "aCH3CHOH2", + "type": "CHEM_SPEC" + }, + { + "name": "aCH3COH2", + "type": "CHEM_SPEC" + }, + { + "name": "aCH3CO", + "type": "CHEM_SPEC" + }, + { + "name": "aCO2H", + "type": "CHEM_SPEC" + }, + { + "name": "HCOOm", + "type": "CHEM_SPEC" + }, + { + "name": "aCH2COOH", + "type": "CHEM_SPEC" + }, + { + "name": "MCOOm", + "type": "CHEM_SPEC" + }, + { + "name": "CH2COOm", + "type": "CHEM_SPEC" + }, + { + "name": "aCH3O", + "type": "CHEM_SPEC" + }, + { + "name": "aCH3CH2O", + "type": "CHEM_SPEC" + }, + { + "name": "HC2O4m", + "type": "CHEM_SPEC" + }, + { + "name": "C2O4m", + "type": "CHEM_SPEC" + }, + { + "name": "aCHOH2CHOH2", + "type": "CHEM_SPEC" + }, + { + "name": "aCOH2CHOH2", + "type": "CHEM_SPEC" + }, + { + "name": "aO2COH2CHOH2", + "type": "CHEM_SPEC" + }, + { + "name": "aCHOH2COOH", + "type": "CHEM_SPEC" + }, + { + "name": "aCOH2COOH", + "type": "CHEM_SPEC" + }, + { + "name": "aO2COH2COOH", + "type": "CHEM_SPEC" + }, + { + "name": "aH2C2O4", + "type": "CHEM_SPEC" + }, + { + "name": "aCH3COH2OO", + "type": "CHEM_SPEC" + }, + { + "name": "O2CH2COOm", + "type": "CHEM_SPEC" + }, + { + "name": "CHOH", + "type": "CHEM_SPEC" + }, + { + "name": "CL2m", + "type": "CHEM_SPEC" + }, + { + "name": "aHOCL", + "type": "CHEM_SPEC" + }, + { + "name": "aBR", + "type": "CHEM_SPEC" + }, + { + "name": "BR2m", + "type": "CHEM_SPEC" + }, + { + "name": "aHOBR", + "type": "CHEM_SPEC" + }, + { + "name": "BROHm", + "type": "CHEM_SPEC" + }, + { + "name": "aH2CO3", + "type": "CHEM_SPEC" + }, + { + "name": "NH4p", + "type": "CHEM_SPEC" + }, + { + "name": "aCL", + "type": "CHEM_SPEC" + }, + { + "name": "HCO3m", + "type": "CHEM_SPEC" + }, + { + "name": "CHOSO3mm", + "type": "CHEM_SPEC" + }, + { + "name": "CHOH2COOm", + "type": "CHEM_SPEC" + }, + { + "name": "FEC2O4p", + "type": "CHEM_SPEC" + } + ] +} \ No newline at end of file