I don't know if you can do what you want or not. I can tell you what the program will accept, and then you can try to figure out whether you can make meaningful calculations. The main problem with your input file is that each component in the solid solution must be defined as a PHASE. You can not nest solid solutions 1, 2, and 3, in SOLID_SOLUTION 4. Thus you either have to define your solid solution in terms of the fundamental component CaO, Fe(OH)2, Al2O3, SiO2, etc. and you would probably have to combine CaO from all of the different places with a single coefficient. Or you have to define PHASES that have specified concentrations, which then participate in the solid solution, for example (CaO)3(SiO2)2(H2O)3. You would have to define a reaction and an equilibrium constant for each of these phases. I think the second approach is probably closer to what you need to do. The following input file uses a simplified version of your input file and the first approach. The file simply reacts the solid solution to equilibrium with the solution. I suspect that defining the H2O for the solid solution in this way is problematic; it tends to put all of the water from the solution into the solid solution and makes a concentrated acetate solution. Anyway, perhaps this will get you started and you can write back with your next problem. I'm not promising the program will work for your system, but we can give it at try. David TITLE Kinetic of leaching of Pb from cement SOLUTION_MASTER_SPECIES Ac Ac- 0.0 60.00 60.00 Cd(2) Cd+2 0.0 112.4 Pb(2) Pb+2 0.0 207.19 Si H4SiO4 0.0 SiO2 28.0843 Ca Ca+2 0.0 Ca 40.08 SOLUTION_SPECIES #Acetic acid Ac- = Ac- log_k 0.0; -gamma 1e7 0.0 Ac- + H2O = HAc + OH- log_k 4.75; -gamma 1e7 0.0 #Lead species Pb+2 = Pb+2 log_k 0.0; -gamma 1e7 0.0 Pb+2 + H2O = Pb(OH)+ + H+ log_k -7.71; -gamma 1e7 0.0 Pb+2 + 2H2O = Pb(OH)2 + 2H+ log_k -17.12; -gamma 1e7 0.0 Pb+2 + 3H2O = Pb(OH)3- + 3H+ log_k -28.06; -gamma 1e7 0.0 2Pb+2 + H2O = Pb2(OH)+3 + H+ log_k -6.36; -gamma 1e7 0.0 4Pb+2 + 4H2O = Pb4(OH)4+4 + 4H+ log_k -20.88; -gamma 1e7 0.0 6Pb+2 + 8H2O = Pb6(OH)8+4 + 8H+ log_k -43.61; -gamma 1e7 0.0 #Silicate species H4SiO4 + H2O = H3SiO4- + H+ + H2O log_k -9.9; -gamma 1e7 0.0 H3SiO4- + H2O = H2SiO4-2 + H+ + H2O log_k -9.9; -gamma 1e7 0.0 CO2 + 2H2O = HCO3- + H+ + H2O log_k -13.31; -gamma 1e7 0.0 HCO3- + H2O = CO3-2 + H+ + H2O log_k -6.4; -gamma 1e7 0.0 END PHASES Ca(OH)2 Ca(OH)2 = Ca+2 + 2OH- log_k -5.3 Pb(OH)2 Pb(OH)2 = Pb+2 + 2OH- log_k -19.84 Al(OH)3 Al(OH)3 = Al+3 + 3OH- log_k -33.52 Fe(OH)3 Fe(OH)3 = Fe+3 + 3OH- log_k -38.55 Mg(OH)2 Mg(OH)2 = Mg+2 + 2OH- log_k -11.2 CaCO3 CaCO3 = Ca+2 + CO3-2 log_k -10.3 SiO2 SiO2 + 2 H2O = H4SiO4 log_k -2.71 delta_h 3.340 kcal -analytic -0.26 0.0 -731.0 Chalcedony SiO2 + 2 H2O = H4SiO4 log_k -3.55 delta_h 4.720 kcal -analytic -0.09 0.0 -1032.0 Quartz SiO2 + 2 H2O = H4SiO4 log_k -3.98 delta_h 5.990 kcal -analytic 0.41 0.0 -1309.0 H2O H2O = OH- + H+ log_k -14.0 delta_h 13.362 kcal -analytic -283.971 -0.05069842 13323.0 102.24447 -1119669.0 CaO CaO + H2O = Ca+2 + 2OH- log_k -4 Al2O3 Al2O3 + 3H2O = 2Al+3 + 6OH- log_k -4 Fe2O3 Fe2O3 + 3H2O = 2Fe+3 + 6OH- log_k -4 END SOLUTION 0 #0.1 mol/L Acetic acid units mol/l pH 2.88 Ac 0.1 #SOLID_SOLUTIONS 1 # CaO(x)SiO2(y)H2O(1-x-y) # -comp CaO 3 # -comp SiO2 2 # -comp H2O 3 #SOLID_SOLUTIONS 2 # CaO(x)Al2O3(y)H2O(1-x-y) # -comp CaO 4 # -comp Al2O3 1 # -comp H2O 1 #SOLID_SOLUTIONS 3 # CaO(x)Al2O3(y)Fe2O3(z)H2O(1-x-y-z) # -comp CaO 4 # -comp Al2O3 1 # -comp Fe2O3 1 # -comp H2O 1 SOLID_SOLUTIONS 4 Cement containing Pb CementPb -comp Pb(OH)2 2.3 -comp Ca(OH)2 4.97 -comp Al(OH)3 0.04 -comp Fe(OH)3 0.03 -comp Mg(OH)2 0.02 # -comp CaO(x)SiO2(y)H2O(1-x-y) 1.42 -comp CaO 4.26 # 3*1.42 -comp SiO2 2.84 # 2*1.42 -comp H2O 4.26 # 3*1.42 # -comp CaO(x)Al2O3(y)H2O(1-x-y) 0.22 # -comp CaO(x)Al2O3(y)Fe2O3(z)H2O(1-x-y-z) 0.10 # -comp Calciumcarbonate 0 END David Parkhurst (dlpark@xxxxxxxx) U.S. Geological Survey Box 25046, MS 413 Denver Federal Center Denver, CO 80225 Project web page: https://wwwbrr.cr.usgs.gov/projects/GWC_coupled
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