Input file: ../examples/ex13a Output file: ex13a.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 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones. Implicit definition of first-order exchange model. 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 13A.--1 mmol/L NaCl/NO3 enters column with stagnant zones. Implicit definition of first-order exchange model. ------------------------------------------- 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 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 6.8e-6 0.3 0.1 END Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... SOLUTION 0 # Original solution with KNO3 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 ex13a.sel reset false solution distance true 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 13A -headings Distance Na Cl -chart_title "Dual Porosity, First-Order Exchange with Implicit 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...