TITLE REVERSE MODELLING l'obtention de l'eau saline basique à partir d'une solution de rivière,"évaporation"SOLUTION_MASTER_SPECIESSi SiO2 0 SiO2 28.0843Ha HaOH 0 Ha 2000SOLUTION_SPECIESSiO2 + 2H2O = H3SiO4- + H+ -log_k -9.83; -delta_h 6.12 kcal -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1SiO2 + 2H2O = H2SiO4-2 + 2 H+ -log_k -23.0; -delta_h 17.6 kcal -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0H3SiO4- = HSiO3- + H2O -log_k -50HaOH = HaOHlog_k 0HaOH = HaO- + H+log_k -4 Ag+ + HaO- = HaOAg log_k 0.73Na+ + HaO- = HaONa log_k -0.18Mn+2 + HaO- = HaOMn+ log_k 1.4Fe+2 + HaO- = HaOFe+ log_k 1.4Fe+3 + HaO- = HaOFe+2 log_k 3.21Cu+2 + HaO- = HaOCu+ log_k 2.21Ca+2 + HaO- = HaOCa+ log_k 1.18Al+3 + HaO- = HaOAl+2 log_k 4.3PRINT; -reset true; inverse trueSOLUTION 1 #eau de rivière non saléeUnits mmol/L pH 6.4 C(4) 0.02 F 0.01 Cl 0.026 Br 0.001 S(6) 0.039 Ca 0.065 Mg 0.026 Na 0.052 K 0.058 Si 0.204 Al 0.0011 Fe 0.0005 -water 1 # kgEQUILIBRIUM_PHASESCO2(g) -3.5SAVE Solution 1ENDSOLUTION 2 #salineUnits mmol/L pH 9.64 C(4) 67.6 F 0.42 Cl 66.6 Br 0.11 S(6) 0.48 Ca 0.81 Mg 0.16 Na 140.6 K 24.2 Si 107.9 Al 0.154 Fe 0.166 -water 1 # kg Ha 30 EQUILIBRIUM_PHASES CO2(g) -3.5SAVE Solution 2ENDINVERSE_MODELING 1-solution 1 2 #on cherche la solution 2 a partir du solution 1-phases SiO2(am) Calcite Dolomite #Mg-Calcite Nahcolite stevensite #Smectite trioctaédrique Fe-Kaolinite Goethite water-balances Cl 0.5 #50% d'incertitude Na 0.5 #50% d'incertitude S(6) 1 #100% d'incertitude Br 1 #100% d'incertitude Alkalinity 1 #100% d'incertitude F 1 K 0.5 Ha 1-uncertainties 0.93-range true-tolerance 1e-10-mineral_water true#-minimal #modèle minimalPHASESwater H2O = H2O log_K 0StevensiteCa0.15Na0.33Mg2.485Fe0.2Si4O10 (OH) 2 + 6H + = \0.15Ca + 2 + 0.33Na + + 2.485Mg + 2 + 0.2Fe + 2 + 4SiO2 + 4H2Olog_k 25.45Fe-KaoliniteAl1.9Fe0.1Si2O5(OH)4 + 6H+ = 1.9Al+3 + 0.1Fe+3 + 2SiO2 + 5H2O log_k 6.471END
Ha 3.251e-02 HaO- 3.122e-02 2.307e-02 -1.506 -1.637 -0.131 (0) HaONa 1.270e-03 1.344e-03 -2.896 -2.871 0.025 (0) HaOCa+ 2.284e-05 1.688e-05 -4.641 -4.773 -0.131 (0) HaOH 4.993e-08 5.284e-08 -7.302 -7.277 0.025 (0) HaOFe+ 7.172e-13 5.299e-13 -12.144 -12.276 -0.131 (0) HaOAl+2 3.937e-17 1.173e-17 -16.405 -16.931 -0.526 (0) HaOFe+2 1.101e-19 3.280e-20 -18.958 -19.484 -0.526 (0)