Input file: ../examples/ex13c Output file: ex13c.out Database file: ../database/phreeqc.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES MEAN_GAMMAS RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. 5 layer stagnant zone with finite differences. SOLUTION 0 # 1 mmol/l NaCl units mmol/l pH 7.0 pe 13.0 O2(g) -0.7 Na 1.0 # Na has Retardation = 2 Cl 1.0 # Cl has Retardation = 1, stagnant exchange N(5) 1.0 # NO3 is conservative END ----- TITLE ----- Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones. 5 layer stagnant zone with finite differences. ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 0. -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.000e-03 1.000e-03 N(5) 1.000e-03 1.000e-03 Na 1.000e-03 1.000e-03 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 13.618 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 191 Density (g/cm³) = 0.99712 Volume (L) = 1.00302 Viscosity (mPa s) = 0.89024 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.500e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.516e-09 Temperature (°C) = 25.00 Electrical balance (eq) = -1.000e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -33.33 Iterations = 3 Total H = 1.110124e+02 Total O = 5.550973e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.057e-07 1.012e-07 -6.976 -6.995 -0.019 -4.10 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 Cl 1.000e-03 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 N(5) 1.000e-03 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 Na 1.000e-03 Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 -1.47 O(0) 5.110e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -7.61 -6.04 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ SOLUTION 1-121 units mmol/l pH 7.0 pe 13.0 O2(g) -0.7 K 1.0 N(5) 1.0 EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX K+ + X- = KX log_k 0.0 gamma 3.5 0.015 EXCHANGE 1-121 equilibrate 1 X 1.e-3 END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. -----------------------------Solution composition------------------------------ Elements Molality Moles K 1.000e-03 1.000e-03 N(5) 1.000e-03 1.000e-03 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 13.618 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.450e-09 Temperature (°C) = 25.00 Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 Total H = 1.110124e+02 Total O = 5.550973e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(5) 1.000e-03 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------------------------------------------- Beginning of initial exchange-composition calculations. ------------------------------------------------------- Exchange 1. X 1.000e-03 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma KX 1.000e-03 1.000e-03 1.000e+00 -0.016 ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using exchange 1. Exchange assemblage after simulation 2. -----------------------------Exchange composition------------------------------ X 1.000e-03 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma KX 1.000e-03 1.000e-03 1.000e+00 -0.016 NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016 -----------------------------Solution composition------------------------------ Elements Molality Moles K 1.000e-03 1.000e-03 N 1.000e-03 1.000e-03 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance pe = 13.618 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 Viscosity (mPa s) = 0.89011 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.450e-09 Temperature (°C) = 25.00 Electrical balance (eq) = -1.450e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 0 Total H = 1.110124e+02 Total O = 5.550973e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.049e-07 1.012e-07 -6.979 -6.995 -0.016 -4.11 H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89 NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42 N(0) 1.494e-19 N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29 N(3) 2.163e-16 NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97 N(5) 1.000e-03 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -15.95 -19.13 -3.18 N2 NH3(g) -66.92 -65.12 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 3. ------------------------------------ PRINT reset false status false MIX 1 1 0.90712 22 0.09288 MIX 22 1 0.57098 22 0.21656 42 0.21246 MIX 42 22 0.35027 42 0.45270 62 0.19703 MIX 62 42 0.38368 62 0.44579 82 0.17053 MIX 82 62 0.46286 82 0.42143 102 0.11571 MIX 102 82 0.81000 102 0.19000 MIX 2 2 0.90712 23 0.09288 MIX 23 2 0.57098 23 0.21656 43 0.21246 MIX 43 23 0.35027 43 0.45270 63 0.19703 MIX 63 43 0.38368 63 0.44579 83 0.17053 MIX 83 63 0.46286 83 0.42143 103 0.11571 MIX 103 83 0.81000 103 0.19000 MIX 3 3 0.90712 24 0.09288 MIX 24 3 0.57098 24 0.21656 44 0.21246 MIX 44 24 0.35027 44 0.45270 64 0.19703 MIX 64 44 0.38368 64 0.44579 84 0.17053 MIX 84 64 0.46286 84 0.42143 104 0.11571 MIX 104 84 0.81000 104 0.19000 MIX 4 4 0.90712 25 0.09288 MIX 25 4 0.57098 25 0.21656 45 0.21246 MIX 45 25 0.35027 45 0.45270 65 0.19703 MIX 65 45 0.38368 65 0.44579 85 0.17053 MIX 85 65 0.46286 85 0.42143 105 0.11571 MIX 105 85 0.81000 105 0.19000 MIX 5 5 0.90712 26 0.09288 MIX 26 5 0.57098 26 0.21656 46 0.21246 MIX 46 26 0.35027 46 0.45270 66 0.19703 MIX 66 46 0.38368 66 0.44579 86 0.17053 MIX 86 66 0.46286 86 0.42143 106 0.11571 MIX 106 86 0.81000 106 0.19000 MIX 6 6 0.90712 27 0.09288 MIX 27 6 0.57098 27 0.21656 47 0.21246 MIX 47 27 0.35027 47 0.45270 67 0.19703 MIX 67 47 0.38368 67 0.44579 87 0.17053 MIX 87 67 0.46286 87 0.42143 107 0.11571 MIX 107 87 0.81000 107 0.19000 MIX 7 7 0.90712 28 0.09288 MIX 28 7 0.57098 28 0.21656 48 0.21246 MIX 48 28 0.35027 48 0.45270 68 0.19703 MIX 68 48 0.38368 68 0.44579 88 0.17053 MIX 88 68 0.46286 88 0.42143 108 0.11571 MIX 108 88 0.81000 108 0.19000 MIX 8 8 0.90712 29 0.09288 MIX 29 8 0.57098 29 0.21656 49 0.21246 MIX 49 29 0.35027 49 0.45270 69 0.19703 MIX 69 49 0.38368 69 0.44579 89 0.17053 MIX 89 69 0.46286 89 0.42143 109 0.11571 MIX 109 89 0.81000 109 0.19000 MIX 9 9 0.90712 30 0.09288 MIX 30 9 0.57098 30 0.21656 50 0.21246 MIX 50 30 0.35027 50 0.45270 70 0.19703 MIX 70 50 0.38368 70 0.44579 90 0.17053 MIX 90 70 0.46286 90 0.42143 110 0.11571 MIX 110 90 0.81000 110 0.19000 MIX 10 10 0.90712 31 0.09288 MIX 31 10 0.57098 31 0.21656 51 0.21246 MIX 51 31 0.35027 51 0.45270 71 0.19703 MIX 71 51 0.38368 71 0.44579 91 0.17053 MIX 91 71 0.46286 91 0.42143 111 0.11571 MIX 111 91 0.81000 111 0.19000 MIX 11 11 0.90712 32 0.09288 MIX 32 11 0.57098 32 0.21656 52 0.21246 MIX 52 32 0.35027 52 0.45270 72 0.19703 MIX 72 52 0.38368 72 0.44579 92 0.17053 MIX 92 72 0.46286 92 0.42143 112 0.11571 MIX 112 92 0.81000 112 0.19000 MIX 12 12 0.90712 33 0.09288 MIX 33 12 0.57098 33 0.21656 53 0.21246 MIX 53 33 0.35027 53 0.45270 73 0.19703 MIX 73 53 0.38368 73 0.44579 93 0.17053 MIX 93 73 0.46286 93 0.42143 113 0.11571 MIX 113 93 0.81000 113 0.19000 MIX 13 13 0.90712 34 0.09288 MIX 34 13 0.57098 34 0.21656 54 0.21246 MIX 54 34 0.35027 54 0.45270 74 0.19703 MIX 74 54 0.38368 74 0.44579 94 0.17053 MIX 94 74 0.46286 94 0.42143 114 0.11571 MIX 114 94 0.81000 114 0.19000 MIX 14 14 0.90712 35 0.09288 MIX 35 14 0.57098 35 0.21656 55 0.21246 MIX 55 35 0.35027 55 0.45270 75 0.19703 MIX 75 55 0.38368 75 0.44579 95 0.17053 MIX 95 75 0.46286 95 0.42143 115 0.11571 MIX 115 95 0.81000 115 0.19000 MIX 15 15 0.90712 36 0.09288 MIX 36 15 0.57098 36 0.21656 56 0.21246 MIX 56 36 0.35027 56 0.45270 76 0.19703 MIX 76 56 0.38368 76 0.44579 96 0.17053 MIX 96 76 0.46286 96 0.42143 116 0.11571 MIX 116 96 0.81000 116 0.19000 MIX 16 16 0.90712 37 0.09288 MIX 37 16 0.57098 37 0.21656 57 0.21246 MIX 57 37 0.35027 57 0.45270 77 0.19703 MIX 77 57 0.38368 77 0.44579 97 0.17053 MIX 97 77 0.46286 97 0.42143 117 0.11571 MIX 117 97 0.81000 117 0.19000 MIX 17 17 0.90712 38 0.09288 MIX 38 17 0.57098 38 0.21656 58 0.21246 MIX 58 38 0.35027 58 0.45270 78 0.19703 MIX 78 58 0.38368 78 0.44579 98 0.17053 MIX 98 78 0.46286 98 0.42143 118 0.11571 MIX 118 98 0.81000 118 0.19000 MIX 18 18 0.90712 39 0.09288 MIX 39 18 0.57098 39 0.21656 59 0.21246 MIX 59 39 0.35027 59 0.45270 79 0.19703 MIX 79 59 0.38368 79 0.44579 99 0.17053 MIX 99 79 0.46286 99 0.42143 119 0.11571 MIX 119 99 0.81000 119 0.19000 MIX 19 19 0.90712 40 0.09288 MIX 40 19 0.57098 40 0.21656 60 0.21246 MIX 60 40 0.35027 60 0.45270 80 0.19703 MIX 80 60 0.38368 80 0.44579 100 0.17053 MIX 100 80 0.46286 100 0.42143 120 0.11571 MIX 120 100 0.81000 120 0.19000 MIX 20 20 0.90712 41 0.09288 MIX 41 20 0.57098 41 0.21656 61 0.21246 MIX 61 41 0.35027 61 0.45270 81 0.19703 MIX 81 61 0.38368 81 0.44579 101 0.17053 MIX 101 81 0.46286 101 0.42143 121 0.11571 MIX 121 101 0.81000 121 0.19000 TRANSPORT cells 20 shifts 5 flow_direction forward time_step 3600 boundary_conditions flux flux diffusion_coefficient 0.0 lengths 20*0.1 dispersivities 20*0.015 stagnant 5 END Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... SOLUTION 0 # Original solution reenters units mmol/l pH 7.0 pe 13.0 O2(g) -0.7 K 1.0 N(5) 1.0 END SELECTED_OUTPUT file ex13c.sel reset false distance true solution USER_PUNCH headings Cl_mmol Na_mmol 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 TRANSPORT shifts 10 punch_cells 1-20 punch_frequency 10 USER_GRAPH 1 Example 13C -headings Distance Na Cl -chart_title "Dual Porosity, Finite-Difference Approximation" -axis_titles "Distance, in meters" "Millimoles per kilogram water" -axis_scale x_axis 0 2 -axis_scale y_axis 0 0.8 -plot_concentration_vs x -start 10 GRAPH_X DIST 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 -end END Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...