Input file: ../examples/ex13b Output file: ex13b.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 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones. Explicit definition of first-order exchange factors. 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 13B.--1 mmol/l NaCl/NO3 enters column with stagnant zones. Explicit definition of first-order exchange factors. ------------------------------------------- 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 1-41 # Column with KNO3 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 1-41 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 .93038 22 .06962 MIX 2 2 .93038 23 .06962 MIX 3 3 .93038 24 .06962 MIX 4 4 .93038 25 .06962 MIX 5 5 .93038 26 .06962 MIX 6 6 .93038 27 .06962 MIX 7 7 .93038 28 .06962 MIX 8 8 .93038 29 .06962 MIX 9 9 .93038 30 .06962 MIX 10 10 .93038 31 .06962 MIX 11 11 .93038 32 .06962 MIX 12 12 .93038 33 .06962 MIX 13 13 .93038 34 .06962 MIX 14 14 .93038 35 .06962 MIX 15 15 .93038 36 .06962 MIX 16 16 .93038 37 .06962 MIX 17 17 .93038 38 .06962 MIX 18 18 .93038 39 .06962 MIX 19 19 .93038 40 .06962 MIX 20 20 .93038 41 .06962 MIX 22 1 .20886 22 .79114 MIX 23 2 .20886 23 .79114 MIX 24 3 .20886 24 .79114 MIX 25 4 .20886 25 .79114 MIX 26 5 .20886 26 .79114 MIX 27 6 .20886 27 .79114 MIX 28 7 .20886 28 .79114 MIX 29 8 .20886 29 .79114 MIX 30 9 .20886 30 .79114 MIX 31 10 .20886 31 .79114 MIX 32 11 .20886 32 .79114 MIX 33 12 .20886 33 .79114 MIX 34 13 .20886 34 .79114 MIX 35 14 .20886 35 .79114 MIX 36 15 .20886 36 .79114 MIX 37 16 .20886 37 .79114 MIX 38 17 .20886 38 .79114 MIX 39 18 .20886 39 .79114 MIX 40 19 .20886 40 .79114 MIX 41 20 .20886 41 .79114 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 1 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 ex13b.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 13B -headings Distance Na Cl -chart_title "Dual Porosity, First-Order Exchange with Explicit Mixing Factors" -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...