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 = 13 aqueous primary species npaq = 13 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 1 3 0 0 2.5119E-15 2 1.000 1.000 66.200 0.000 0.000 0.000 1 4.0738E-10 66.2000 1 h+ 1.0000 2.5119E-15 0 1.000 1.000 66.200 0.000 0.000 0.000 1.0000E-06 0 0.000 0.000 0.000 siderite 1 3 0 0 1.2598E-09 2 1.000 1.000 62.760 0.000 0.000 0.000 1 6.4565E-04 36.1000 1 h+ 0.5000 1.2589E-09 0 1.000 1.000 62.760 0.000 0.000 0.000 1.0000E-06 0 0.000 0.000 0.000 finished reading minerals nmin = 3 nmequ = 1 nmkin = 2 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 mg+2 2.540 2.0 na+ 1.910 1.0 k+ 2.270 1.0 hco3- 2.100 -1.0 cl- 1.810 -1.0 so4-2 3.150 -2.0 br- 1.960 -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 caso4(aq) 2.6834E+02 -1.7044E+03 -2.6485E-01 9.3746E+04 -5.5141E+06 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 fe(so4)2- 0.0000E+00 -3.2137E+00 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 feso4(aq) 0.0000E+00 -2.2000E+00 0.0000E+00 0.0000E+00 0.0000E+00 feso4+ 2.7753E+02 -1.7669E+03 -2.7334E-01 9.8278E+04 -5.7232E+06 h2so4(aq) 0.0000E+00 1.0209E+00 0.0000E+00 0.0000E+00 0.0000E+00 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 hso4- 1.3561E+02 -8.6928E+02 -1.3480E-01 5.0903E+04 -3.1881E+06 hsio3- -4.6820E+00 7.2551E+00 3.3994E-02 8.7470E+03 -9.3132E+05 kbr(aq) 1.1100E+02 -7.0482E+02 -1.0956E-01 3.9559E+04 -2.3026E+06 kcl(aq) 1.1439E+02 -7.2568E+02 -1.1366E-01 4.0740E+04 -2.3370E+06 khso4(aq) 2.4880E+02 -1.5914E+03 -2.4544E-01 9.3654E+04 -5.8337E+06 koh(aq) 9.6343E+00 -5.6953E+01 -5.4710E-03 5.0902E+03 9.4168E+04 kso4- 1.5246E+02 -9.7180E+02 -1.4904E-01 5.5130E+04 -3.3947E+06 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 mgso4(aq) 2.8213E+02 -1.7938E+03 -2.7620E-01 9.9008E+04 -5.8318E+06 nabr(aq) 1.3096E+02 -8.3280E+02 -1.2738E-01 4.6974E+04 -2.8056E+06 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 naso4- 1.5443E+02 -9.8620E+02 -1.4872E-01 5.6350E+04 -3.4708E+06 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 siderite 1.5206E+02 -9.6893E+02 -1.5234E-01 5.4618E+04 -3.1492E+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 mg+2 na+ k+ hco3- cl- so4-2 br- sio2(aqfe+2 fe+3 co2(aq) 0.000 0.0 -6.341 -1.00 1.00 0.00 0.00 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 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 0.00 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 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 cacl2(aq) 0.000 0.0 0.654 0.00 0.00 1.00 0.00 0.00 0.00 0.00 2.00 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 0.00 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 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 0.00 0.00 caso4(aq) 0.000 0.0 -2.100 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 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 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 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 0.00 0.00 1.00 0.00 fe(so4)2- 1.810 -1.0 -3.214 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 1.00 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 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 0.00 0.00 3.00 feco3(aq) 0.000 0.0 4.879 0.00 -1.00 0.00 0.00 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 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 fecl+2 2.800 2.0 -1.475 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 fecl2(aq) 0.000 0.0 8.181 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 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 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 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 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 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 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 0.00 0.00 1.00 feso4(aq) 0.000 0.0 -2.200 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 feso4+ 2.310 1.0 -1.917 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 h2so4(aq) 0.000 0.0 1.021 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 1.00 0.00 hso4- 2.370 -1.0 -1.975 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 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 0.00 0.00 1.00 0.00 0.00 kbr(aq) 0.000 0.0 1.742 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 kcl(aq) 0.000 0.0 2.541 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 khso4(aq) 0.000 0.0 1.502 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 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 0.00 0.00 kso4- 1.810 -1.0 -0.875 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 mg4(oh)4+4 4.500 4.0 39.750 4.00 -4.00 0.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 mgco3(aq) 0.000 0.0 7.356 0.00 -1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 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 0.00 1.00 0.00 0.00 0.00 0.00 0.00 mghco3+ 2.310 1.0 -1.033 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 mghsio3+ 2.310 1.0 8.318 1.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 mgoh+ 2.310 1.0 11.682 1.00 -1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 mgso4(aq) 0.000 0.0 -2.220 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 nabr(aq) 0.000 0.0 1.362 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 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 1.00 0.00 0.00 0.00 0.00 0.00 0.00 nacl(aq) 0.000 0.0 0.782 0.00 0.00 0.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 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 1.00 0.00 0.00 0.00 0.00 0.00 0.00 nahsio3(aq) 0.000 0.0 7.748 1.00 -1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 naoh(aq) 0.000 0.0 14.206 1.00 -1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 naso4- 1.810 -1.0 -0.696 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 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 0.00 0.00 Mineral Reactions minerals m.vol(L/mol) logK(25. C) h2o h+ ca+2 mg+2 na+ k+ hco3- cl- so4-2 br- 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 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 0.00 0.00 2.00 siderite 0.0294 -0.187 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 Gas Reactions gases logK( 25.C) h2o h+ ca+2 mg+2 na+ k+ hco3- cl- so4-2 br- sio2(aqfe+2 fe+3 co2(g) -7.857 -1.00 1.00 0.00 0.00 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 3.5400E-08 3.5500E-08 * 0.000E+00 ca+2 1 5.4000E-04 5.4100E-04 * 0.000E+00 mg+2 1 2.6400E-04 2.6500E-04 * 0.000E+00 na+ 1 2.0000E-04 2.0100E-04 * 0.000E+00 k+ 1 3.5700E-05 3.5800E-05 * 0.000E+00 hco3- 1 1.2500E-03 1.2600E-03 * 0.000E+00 cl- 1 3.4900E-04 3.5000E-04 * 0.000E+00 so4-2 1 8.3500E-05 8.3600E-05 * 0.000E+00 br- 1 1.0200E-06 1.0300E-06 * 0.000E+00 sio2(aq) 1 2.2500E-04 2.2600E-04 * 0.000E+00 fe+2 1 8.7600E-10 8.7700E-10 * 0.000E+00 fe+3 1 8.7600E-05 8.7700E-05 * 0.000E+00 Number of initial waters: 1 Number of injection waters: 0 -------------------------------------------------------------------------------- INITIAL MINERAL ZONES MINERAL ZONE= 1 mineral vol.frac. equil/kinetic quartz 1.00000E+00 0 hematite 0.00000E+00 1 1.0000E-03 1.28700E+01 0 siderite 0.00000E+00 1 1.0000E-03 9.80000E+00 0 Sum of mineral volume fractions in zone: 1.00000E+00 MINERAL ZONE= 2 mineral vol.frac. equil/kinetic quartz 8.00000E-01 0 hematite 1.00000E-01 1 1.0000E-03 1.28700E+01 0 siderite 0.00000E+00 1 1.0000E-03 9.80000E+00 0 Sum of mineral volume fractions in zone: 9.00000E-01 Total number of mineral zones: 2 -------------------------------------------------------------------------------- INITIAL AND INJECTION GAS ZONES GAS ZONE= 1 gas partial pressure co2(g) 0.00000E+00 Number of initial gas zones: 1 Number of injection gas zones: 0 -------------------------------------------------------------------------------- INITIAL PERMEABILITY-POROSITY ZONES Total number of permeability zones= 0 -------------------------------------------------------------------------------- INITIAL SURFACE ADSORPTION ZONES Total number of adsorption zones= 0 -------------------------------------------------------------------------------- INITIAL LINEAR EQUILIBRIUM Kd ZONES Total number of Kd zones= 0 -------------------------------------------------------------------------------- INITIAL ZONES OF CATION EXCHANGE Total number of exchange zones= 0 --> Finished reading chemical.inp file