Input file: ../examples/ex13a Output file: ex13a.out Database file: ../database/phreeqc.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES 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 = 13.622 Equilibrium with O2(g) Activity of water = 1.000 Ionic strength = 1.500e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.551e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 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 Species Molality Activity Molality Activity Gamma OH- 1.046e-07 1.001e-07 -6.981 -7.000 -0.019 H+ 1.042e-07 1.000e-07 -6.982 -7.000 -0.018 H2O 5.551e+01 9.999e-01 1.744 0.000 0.000 Cl 1.000e-03 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 N(5) 1.000e-03 NO3- 1.000e-03 9.573e-04 -3.000 -3.019 -0.019 Na 1.000e-03 Na+ 1.000e-03 9.580e-04 -3.000 -3.019 -0.019 NaOH 6.327e-11 6.329e-11 -10.199 -10.199 0.000 O(0) 5.111e-04 O2 2.556e-04 2.556e-04 -3.593 -3.592 0.000 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O Halite -7.62 -6.04 1.58 NaCl O2(g) -0.70 -3.59 -2.89 O2 ------------------ 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 1-41 equilibrate 1 X 1.e-3 EXCHANGE_SPECIES # For linear exchange, make KX exch. coeff. equal to NaX K+ + X- = KX log_k 0.0 gamma 3.5 0.015 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 = 13.622 Equilibrium with O2(g) Activity of water = 1.000 Ionic strength = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.350e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.350e-10 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 Species Molality Activity Molality Activity Gamma OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 N(5) 1.000e-03 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 O(0) 5.112e-04 O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O O2(g) -0.70 -3.59 -2.89 O2 ------------------------------------------------------- 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 5.032e-63 5.032e-63 5.032e-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 = 13.622 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.000e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.350e-10 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.350e-10 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 Species Molality Activity Molality Activity Gamma OH- 1.038e-07 1.001e-07 -6.984 -7.000 -0.016 H+ 1.034e-07 1.000e-07 -6.985 -7.000 -0.015 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 KOH 3.345e-11 3.346e-11 -10.476 -10.476 0.000 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 N(0) 1.351e-19 N2 6.755e-20 6.756e-20 -19.170 -19.170 0.000 N(3) 2.119e-16 NO2- 2.119e-16 2.044e-16 -15.674 -15.689 -0.016 N(5) 1.000e-03 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 O(0) 5.112e-04 O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O N2(g) -15.91 -19.17 -3.26 N2 NH3(g) -66.93 -65.16 1.77 NH3 O2(g) -0.70 -3.59 -2.89 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 3. ------------------------------------ TRANSPORT cells 20 shifts 5 flow_direction forward timest 3600 bcond flux flux diffc 0.0 length 0.1 disp 0.015 stagnant 1 6.8e-6 0.3 0.1 PRINT WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. reset false END 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 TRANSPORT shifts 10 punch_frequency 10 punch_cells 1-20 SELECTED_OUTPUT file ex13a.sel reset false solution distance true USER_PUNCH heading Cl_mmol Na_mmol 10 PUNCH TOT("Cl")*1000, TOT("Na")*1000 END