TOUGHREACT V3.32-OMP: chemical.out --> start reading chemical input data from chemical.inp #UT21_init04_Zhang -------------------------------------------------------------------------------- DEFINITION OF THE GEOCHEMICAL SYSTEM PRIMARY AQUEOUS SPECIES finished reading all primary species total primary species npri = 11 aqueous primary species npaq = 11 surface primary species npads= 0 AQUEOUS KINETICS finished reading aqueous kinetics ntrx = 0 AQUEOUS COMPLEXES finished reading secondary species naqx = 0 AQUEOUS COMPLEXES will be automatically selected from the thermodynamic database MINERALS quartz 0 0 0 0 0.000 0.000 0.000 hematite 0 0 0 0 0.000 0.000 0.000 finished reading minerals nmin = 2 nmequ = 2 nmkin = 0 nsalt = 0 Salt Minerals The following minerals form ideal solid solutions: None GASES co2(g) 1 finished reading gases ngas = 1 SURFACE COMPLEXES finished reading surface complexes nads = 0 SPECIES WITH KD AND DECAY Species Decay const.(1/s) Th. decay a Th. decay b finished reading kd/decay species nkdd = 0 Temporarily stop reading chemical.inp to read thermodynamic database.... --> Start reading thermodynamic database: tk1-ympR5.dat --> Finished reading thermodynamic database ....back to reading chemical.inp EXCHANGEABLE CATIONS finished reading exchanged species nexc = 0 Finished reading upper part of chemical.inp SUMMARY OF THERMODYNAMIC DATA FOR THE CHEMICAL SYSTEM Components a0 charge h2o 0.000 0.0 h+ 3.080 1.0 ca+2 2.870 2.0 cl- 1.810 -1.0 hco3- 2.100 -1.0 k+ 2.270 1.0 mg+2 2.540 2.0 na+ 1.910 1.0 sio2(aq) 0.000 0.0 fe+2 2.620 2.0 fe+3 3.460 3.0 Log K interpolation coefficients as a function of temperature (K) (a,b,c,d,e) valid temperature range (deg.C.): 0.0 to 300.0 a*ln(TK) b c*TK d*(TK)**-1 e*(TK)**-2 co2(aq) 1.0476E+02 -6.7139E+02 -1.0862E-01 3.8868E+04 -2.6528E+06 co3-2 -1.2757E+02 8.1810E+02 1.2884E-01 -4.5339E+04 2.9104E+06 caco3(aq) 1.4438E+02 -9.1027E+02 -1.4193E-01 4.9632E+04 -2.6221E+06 cacl+ 1.3171E+02 -8.3536E+02 -1.3462E-01 4.7059E+04 -2.8883E+06 cacl2(aq) 2.6338E+02 -1.6684E+03 -2.6609E-01 9.3145E+04 -5.7496E+06 cahco3+ 1.4105E+02 -8.9824E+02 -1.4177E-01 5.1476E+04 -3.2723E+06 cahsio3+ 1.3627E+02 -8.8990E+02 -1.0712E-01 5.9740E+04 -4.1201E+06 caoh+ 2.4806E+01 -1.5684E+02 -2.4148E-02 1.1888E+04 -3.8509E+05 fe(co3)2-2 0.0000E+00 1.3498E+01 0.0000E+00 0.0000E+00 0.0000E+00 fe(oh)3- 0.0000E+00 3.1000E+01 0.0000E+00 0.0000E+00 0.0000E+00 fe(oh)4-2 0.0000E+00 4.6000E+01 0.0000E+00 0.0000E+00 0.0000E+00 fe2(oh)2+4 0.0000E+00 2.9500E+00 0.0000E+00 0.0000E+00 0.0000E+00 fe3(oh)4(5+) 0.0000E+00 6.3000E+00 0.0000E+00 0.0000E+00 0.0000E+00 feco3(aq) 0.0000E+00 4.8788E+00 0.0000E+00 0.0000E+00 0.0000E+00 fecl+ 1.3543E+02 -8.5995E+02 -1.3669E-01 4.8698E+04 -3.0281E+06 fecl+2 1.3505E+02 -8.5835E+02 -1.3671E-01 4.8094E+04 -2.9468E+06 fecl2(aq) 2.6955E+02 -1.7188E+03 -2.7106E-01 1.0081E+05 -5.8752E+06 fehco3+ 0.0000E+00 -1.4700E+00 0.0000E+00 0.0000E+00 0.0000E+00 feo(aq) 1.3980E+02 -8.8464E+02 -1.3652E-01 5.3450E+04 -2.6688E+06 feo+ 4.6339E+01 -2.9663E+02 -4.5161E-02 1.6842E+04 -4.2353E+05 feo2- -3.3551E+01 2.0849E+02 3.5779E-02 -6.2614E+03 1.2995E+06 feoh+ 3.1893E+01 -2.0301E+02 -2.9969E-02 1.4051E+04 -6.7439E+05 feoh+2 2.9324E+01 -1.8999E+02 -2.8535E-02 1.1615E+04 -4.7353E+05 hfeo2(aq) 6.5215E+01 -4.1825E+02 -5.9951E-02 2.4361E+04 -4.5630E+05 hfeo2- -4.6566E+01 2.9683E+02 5.0056E-02 -8.0347E+03 8.6303E+05 hsio3- -4.6820E+00 7.2551E+00 3.3994E-02 8.7470E+03 -9.3132E+05 kcl(aq) 1.1439E+02 -7.2568E+02 -1.1366E-01 4.0740E+04 -2.3370E+06 koh(aq) 9.6343E+00 -5.6953E+01 -5.4710E-03 5.0902E+03 9.4168E+04 mg4(oh)4+4 0.0000E+00 3.9750E+01 0.0000E+00 0.0000E+00 0.0000E+00 mgco3(aq) 1.5504E+02 -9.7796E+02 -1.5021E-01 5.3374E+04 -2.8690E+06 mgcl+ 1.3970E+02 -8.8829E+02 -1.3928E-01 5.0571E+04 -3.1652E+06 mghco3+ 1.4488E+02 -9.2525E+02 -1.4274E-01 5.3644E+04 -3.4331E+06 mghsio3+ 1.4615E+02 -9.5512E+02 -1.1345E-01 6.3875E+04 -4.4151E+06 mgoh+ 3.6678E+01 -2.3545E+02 -3.3397E-02 1.7429E+04 -9.1969E+05 naco3- 2.7903E-02 1.0617E+01 -2.5764E-05 -2.8236E+02 -5.7095E+02 nacl(aq) 1.2838E+02 -8.1562E+02 -1.2579E-01 4.5666E+04 -2.7286E+06 nahco3(aq) 1.2932E+02 -8.2107E+02 -1.2377E-01 4.5306E+04 -2.7527E+06 nahsio3(aq) 1.3718E+02 -8.9516E+02 -1.0062E-01 5.8519E+04 -3.9977E+06 naoh(aq) 2.3183E+01 -1.4394E+02 -1.7207E-02 1.0281E+04 -2.9259E+05 oh- -1.1695E+02 7.4738E+02 1.1722E-01 -3.9280E+04 2.6455E+06 quartz 7.8134E+01 -5.0964E+02 -6.2537E-02 3.0798E+04 -2.1285E+06 hematite 1.5923E+02 -1.0266E+03 -1.6015E-01 5.9720E+04 -2.9397E+06 co2(g) 9.8336E+00 -5.9023E+01 -2.6998E-02 9.5032E+02 0.0000E+00 dV interpolation coefficients as a function of temperature (K) (a,b,c,d,e) for log(K) pressure dependency valid temperature range (deg.C.): 0.0 to 300.0 a b*TK c*TK**2 d*(TK)**-1 e*(TK)**-2 co2(g) 9.8336E+00 -5.9023E+01 -2.6998E-02 9.5032E+02 0.0000E+00 Derived Species Reactions species a0 charge logK(25. C) h2o h+ ca+2 cl- hco3- k+ mg+2 na+ sio2(aqfe+2 fe+3 co2(aq) 0.000 0.0 -6.341 -1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 co3-2 2.810 -2.0 10.325 0.00 -1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 caco3(aq) 0.000 0.0 7.009 0.00 -1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 cacl+ 2.310 1.0 0.297 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 cacl2(aq) 0.000 0.0 0.654 0.00 0.00 1.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 cahco3+ 2.310 1.0 -1.043 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 cahsio3+ 2.310 1.0 8.569 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 caoh+ 2.310 1.0 12.834 1.00 -1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 fe(co3)2-2 3.000 -2.0 13.498 0.00 -2.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 1.00 0.00 fe(oh)3- 1.810 -1.0 31.000 3.00 -3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 fe(oh)4-2 3.000 -2.0 46.000 4.00 -4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 fe2(oh)2+4 4.500 4.0 2.950 2.00 -2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 fe3(oh)4(5+) 5.620 5.0 6.300 4.00 -4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.00 feco3(aq) 0.000 0.0 4.879 0.00 -1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 fecl+ 2.310 1.0 0.165 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 fecl+2 2.800 2.0 -1.475 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 fecl2(aq) 0.000 0.0 8.181 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 fehco3+ 2.310 1.0 -1.470 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 feo(aq) 0.000 0.0 20.412 1.00 -2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 feo+ 2.310 1.0 5.652 1.00 -2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 feo2- 1.810 -1.0 21.618 2.00 -4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 feoh+ 2.310 1.0 9.315 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 feoh+2 2.800 2.0 2.205 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 hfeo2(aq) 0.000 0.0 12.021 2.00 -3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 hfeo2- 1.810 -1.0 29.202 2.00 -3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 hsio3- 1.810 -1.0 9.575 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 kcl(aq) 0.000 0.0 2.541 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 koh(aq) 0.000 0.0 14.440 1.00 -1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 mg4(oh)4+4 4.500 4.0 39.750 4.00 -4.00 0.00 0.00 0.00 0.00 4.00 0.00 0.00 0.00 0.00 mgco3(aq) 0.000 0.0 7.356 0.00 -1.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 mgcl+ 2.310 1.0 0.139 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 mghco3+ 2.310 1.0 -1.033 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 mghsio3+ 2.310 1.0 8.318 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 mgoh+ 2.310 1.0 11.682 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 naco3- 1.810 -1.0 9.814 0.00 -1.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 nacl(aq) 0.000 0.0 0.782 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 nahco3(aq) 0.000 0.0 -0.149 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 nahsio3(aq) 0.000 0.0 7.748 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 naoh(aq) 0.000 0.0 14.206 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 oh- 1.400 -1.0 13.991 1.00 -1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Mineral Reactions minerals m.vol(L/mol) logK(25. C) h2o h+ ca+2 cl- hco3- k+ mg+2 na+ sio2(aqfe+2 fe+3 quartz 0.0227 -3.752 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 hematite 0.0303 0.110 3.00 -6.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 Gas Reactions gases logK( 25.C) h2o h+ ca+2 cl- hco3- k+ mg+2 na+ sio2(aqfe+2 fe+3 co2(g) -7.857 -1.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 -------------------------------------------------------------------------------- INITIAL AND INJECTION WATER TYPES Initial Water Type = 1 water temperature (C)= 20.000 water pressure (bar) = 1.000 icon guess ctot fix log(Q/K) h2o 1 1.0000E+00 1.0000E+00 * 0.000E+00 h+ 3 3.1600E-07 3.1600E-07 * 0.000E+00 ca+2 1 6.0000E-02 6.0000E-02 * 0.000E+00 cl− 1 3.6000E-01 3.6000E-01 * 0.000E+00 error reading initial water zone= 1 last input record starts with: hco3- 1 0.99E−08 1.0