Input file: C:\Users\skarafil\OneDrive - Bundesanstalt für Materialforschung und -prüfung (BAM)\Paperdrafts\Paper_Mgstruvite_communciationpaper\MgStruvite_high_01_input.pqi Output file: C:\Users\skarafil\OneDrive - Bundesanstalt für Materialforschung und -prüfung (BAM)\Paperdrafts\Paper_Mgstruvite_communciationpaper\MgStruvite_high_01_input.pqo Database file: C:\Program Files (x86)\USGS\Phreeqc Interactive 3.6.2-15100\database\wateq4f.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. ------------------------------------ DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.6.2-15100\database\wateq4f.dat PHREEQC Calculations WARNING: Unknown input, no keyword has been specified. PHASES Newberyite MgHPO4:3H2O = 3H2O + HPO4-2 + Mg+2 log_k -5.8 #from Metha and Batstone 2013 Bobbierite Mg3(PO4)2:8H2O = 8H2O + 3Mg+2 + 2PO4-3 log_k -25.2 #from Metha and Batstone 2013 Trimagnesium Mg3(PO4)2:22H2O = 22H2O + 3Mg+2 + 2PO4-3 log_k -23.1 #from Metha and Batstone 2013 Brucite Mg(OH)2 = Mg+2 + 2OH- log_k -11.16 Struvite MgNH4PO4:6H2O = 6H2O + Mg+2 + NH4+ + PO4-3 log_k -13.36 #from Bhuiyan et al. 2007 SOLUTION 1 temp 20 pH 7 charge pe 4 redox pe units mmol/kgw density 1 N(-3) 200 P 100 water 0.1 # kg SAVE solution 1 END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. -----------------------------Solution composition------------------------------ Elements Molality Moles N(-3) 2.000e-01 2.000e-02 P 1.000e-01 1.000e-02 ----------------------------Description of solution---------------------------- pH = 7.999 Charge balance pe = 4.000 Activity of water = 0.995 Ionic strength (mol/kgw) = 2.887e-01 Mass of water (kg) = 1.000e-01 Total alkalinity (eq/kg) = 1.000e-01 Temperature (°C) = 20.00 Electrical balance (eq) = -1.877e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 5 Total H = 1.119124e+01 Total O = 5.590622e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 9.927e-07 6.740e-07 -6.003 -6.171 -0.168 (0) H+ 1.277e-08 1.002e-08 -7.894 -7.999 -0.105 0.00 H2O 5.551e+01 9.949e-01 1.744 -0.002 0.000 18.05 H(0) 1.399e-27 H2 6.997e-28 7.478e-28 -27.155 -27.126 0.029 (0) N(-3) 2.000e-01 NH4+ 1.943e-01 1.431e-01 -0.711 -0.844 -0.133 (0) NH3 5.680e-03 5.680e-03 -2.246 -2.246 0.000 (0) O(0) 3.155e-40 O2 1.577e-40 1.686e-40 -39.802 -39.773 0.029 (0) P 1.000e-01 HPO4-2 9.428e-02 2.491e-02 -1.026 -1.604 -0.578 (0) H2PO4- 5.701e-03 4.137e-03 -2.244 -2.383 -0.139 (0) PO4-3 2.023e-05 1.012e-06 -4.694 -5.995 -1.301 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) H2(g) -24.00 -27.13 -3.13 H2 H2O(g) -1.64 -0.00 1.64 H2O NH3(g) -4.12 -2.25 1.87 NH3 O2(g) -36.92 -39.77 -2.85 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 2. ------------------------------------ SOLUTION 2 temp 20 pH 7 charge pe 4 redox pe units mmol/kgw density 1 Mg 100 Cl 200 water 0.1 # kg SAVE solution 2 EQUILIBRIUM PHASES Struvite 0.0 0.0 MIX 2 1 1 2 1 ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 2. -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 2.000e-01 2.000e-02 Mg 1.000e-01 1.000e-02 ----------------------------Description of solution---------------------------- pH = 6.537 Charge balance pe = 4.000 Activity of water = 0.995 Ionic strength (mol/kgw) = 3.000e-01 Mass of water (kg) = 1.000e-01 Total alkalinity (eq/kg) = -3.758e-19 Temperature (°C) = 20.00 Electrical balance (eq) = -2.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 4 Total H = 1.110124e+01 Total O = 5.550622e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 3.702e-07 2.901e-07 -6.432 -6.537 -0.106 0.00 OH- 3.445e-08 2.328e-08 -7.463 -7.633 -0.170 (0) H2O 5.551e+01 9.949e-01 1.744 -0.002 0.000 18.05 Cl 2.000e-01 Cl- 2.000e-01 1.366e-01 -0.699 -0.865 -0.166 (0) H(0) 1.170e-24 H2 5.849e-25 6.267e-25 -24.233 -24.203 0.030 (0) Mg 1.000e-01 Mg+2 1.000e-01 3.180e-02 -1.000 -1.498 -0.498 (0) MgOH+ 3.358e-07 2.501e-07 -6.474 -6.602 -0.128 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.650 -45.620 0.030 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) Brucite -5.60 -16.76 -11.16 Mg(OH)2 H2(g) -21.07 -24.20 -3.13 H2 H2O(g) -1.64 -0.00 1.64 H2O O2(g) -42.77 -45.62 -2.85 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using mix 2. Using pure phase assemblage 1. PHASES Mixture 2. 1.000e+00 Solution 1 1.000e+00 Solution 2 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Struvite 0.00 -13.36 -13.36 0.000e+00 4.631e-03 4.631e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.003e-01 2.000e-02 Mg 2.691e-02 5.369e-03 N 7.704e-02 1.537e-02 P 2.691e-02 5.369e-03 ----------------------------Description of solution---------------------------- pH = 5.723 Charge balance pe = -3.315 Adjusted to redox equilibrium Activity of water = 0.996 Ionic strength (mol/kgw) = 1.437e-01 Mass of water (kg) = 1.995e-01 Total alkalinity (eq/kg) = 3.699e-03 Temperature (°C) = 20.00 Electrical balance (eq) = -4.024e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 2.221839e+01 Total O = 1.109493e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.332e-06 1.894e-06 -5.632 -5.723 -0.091 0.00 OH- 4.858e-09 3.572e-09 -8.314 -8.447 -0.134 (0) H2O 5.551e+01 9.962e-01 1.744 -0.002 0.000 18.05 Cl 1.003e-01 Cl- 1.003e-01 7.407e-02 -0.999 -1.130 -0.131 (0) H(0) 2.205e-08 H2 1.102e-08 1.140e-08 -7.958 -7.943 0.014 (0) Mg 2.691e-02 Mg+2 2.034e-02 7.612e-03 -1.692 -2.118 -0.427 (0) MgH2PO4+ 4.265e-03 3.274e-03 -2.370 -2.485 -0.115 (0) MgHPO4 2.303e-03 2.381e-03 -2.638 -2.623 0.014 (0) MgPO4- 3.512e-06 2.696e-06 -5.454 -5.569 -0.115 (0) MgOH+ 1.173e-08 9.186e-09 -7.931 -8.037 -0.106 (0) N(-3) 7.704e-02 NH4+ 7.703e-02 5.881e-02 -1.113 -1.231 -0.117 (0) NH3 1.235e-05 1.235e-05 -4.908 -4.908 0.000 (0) N(0) 7.376e-09 N2 3.688e-09 3.812e-09 -8.433 -8.419 0.014 (0) N(3) 0.000e+00 NO2- 0.000e+00 0.000e+00 -67.524 -67.641 -0.117 (0) N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -91.805 -91.945 -0.140 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -78.152 -78.138 0.014 (0) P 2.691e-02 H2PO4- 1.896e-02 1.456e-02 -1.722 -1.837 -0.115 (0) MgH2PO4+ 4.265e-03 3.274e-03 -2.370 -2.485 -0.115 (0) MgHPO4 2.303e-03 2.381e-03 -2.638 -2.623 0.014 (0) HPO4-2 1.379e-03 4.639e-04 -2.860 -3.334 -0.473 (0) MgPO4- 3.512e-06 2.696e-06 -5.454 -5.569 -0.115 (0) PO4-3 1.157e-09 9.978e-11 -8.937 -10.001 -1.064 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(293 K, 1 atm) Bobbierite -1.17 -26.37 -25.20 Mg3(PO4)2:8H2O Brucite -7.85 -19.01 -11.16 Mg(OH)2 H2(g) -4.82 -7.94 -3.13 H2 H2O(g) -1.64 -0.00 1.64 H2O N2(g) -5.18 -8.42 -3.24 N2 Newberyite 0.34 -5.46 -5.80 MgHPO4:3H2O NH3(g) -6.78 -4.91 1.87 NH3 O2(g) -75.28 -78.14 -2.85 O2 Struvite 0.00 -13.36 -13.36 MgNH4PO4:6H2O Trimagnesium -3.29 -26.39 -23.10 Mg3(PO4)2:22H2O **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. ------------------------------------ ------------------------------- End of Run after 0.141 Seconds. -------------------------------