{"text_format":"1","workbook":"xlsx","n_sheets":6,"sheets":["Run_Control","Input","Database","phreeqc.out","Output","Messages"],"not_rendered":{"charts":0,"images":5,"macros":1,"external_links":0,"defined_names":6,"comments":0,"pivot_tables":0},"unopened":[],"bounds":{"document_bytes":16777216,"sheet_cells":100000,"rows_first":2000,"rows_last":500,"rows_between":2000,"halvings":0,"cell_chars":16384,"cell_head_chars":4096},"cells_cut":0,"cells_raw":0,"read":"whole","date_system":"1900"}

{"sheet":"Run_Control","index":0,"n_rows":35,"n_cols":4,"rows_kept":35,"cut":false,"hidden":false,"merged":[]}
[]
["Run Control",null,"AC4E - PHREEQXCEL"]
[]
[]
[]
[null,"Excel-sheet (name)",null,"External file (optional)"]
[]
["Input code","Input"]
[]
[]
[]
["Database","Database"]
[]
[]
[]
["Return-sheet","phreeqc.out",null,true]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
[]
["PHREEQXCEL requires:"]
["- Microsoft Excel","(version 2007 or higher)"]
["- IphreeqCOM module","(version IPhreeqcCOM 3.6.2-15100 or higher)"]

{"sheet":"Input","index":1,"n_rows":86,"n_cols":14,"rows_kept":86,"cut":false,"hidden":false,"merged":[]}
["# Database (modifications and/or additonal data) "]
["SOLUTION_MASTER_SPECIES",null,null,null,"# insert modifications and/or additonal data"]
["SOLUTION_SPECIES",null,null,null,"# insert modifications and/or additonal data"]
["PHASES",null,null,null,"# insert modifications and/or additonal data"]
["EXCHANGE_MASTER_SPECIES",null,null,null,"# insert modifications and/or additonal data"]
["EXCHANGE_SPECIES",null,null,null,"# insert modifications and/or additonal data"]
["SURFACE_MASTER_SPECIES",null,null,null,"# insert modifications and/or additonal data"]
["SURFACE_SPECIES",null,null,null,"# insert modifications and/or additonal data"]
["RATES",null,null,null,"# insert modifications and/or additonal data"]
[]
[]
["# Output (on sheets phreeqc.out + Output)"]
["PRINT "]
[null,"-alkalinity",null,null,"true     ",null,null,null,null,null,null,null,null,"# prints species that contribute to alkalinity. Default: false "]
[]
["SELECTED_OUTPUT",null,null,null,null,null,null,null,null,null,null,null,null,"# SELECTED_OUTPUT 1"]
[null,"-reset",null,null,"false    ",null,null,null,null,null,null,null,null,"# overwrites the default true values"]
[null,"-high_precision",null,null,"true",null,null,null,null,null,null,null,null,"# extra numerical precision in this selected output (12 decimal places, default is 3 or 4)."]
[null,"-simulation",null,null,"true     ",null,null,null,null,null,null,null,null,"# prints simulation number"]
[null,"-state",null,null,"true     ",null,null,null,null,null,null,null,null,"# prints the type of calculation performed"]
[null,"-solution",null,null,"true  ",null,null,null,null,null,null,null,null,"# prints solution number"]
[null,"-step",null,null,"true  ",null,null,null,null,null,null,null,null,"# prints reaction step number for batch-reaction "]
[null,"-pH",null,null,"true  ",null,null,null,null,null,null,null,null,"# prints pH"]
[null,"-pe",null,null,"true  ",null,null,null,null,null,null,null,null,"# prints pe"]
[null,"-temperature",null,null,"true  ",null,null,null,null,null,null,null,null,"# prints temperature (Celsius). "]
[null,"-alkalinity",null,null,"true  ",null,null,null,null,null,null,null,null,"# prints alkalinity (eq/kgw) "]
[null,"-totals",null,null,"Ca Mg Na K Fe Mn [N-3] Al              ",null,null,null,null,null,null,null,null,"# element total concentration (mol/kgw) (name from 1st column under X_MASTER_SPECIES)"]
[null,"-totals",null,null,"C Cl S [N+3] N(5) P F Si"]
[null,"-molalities",null,null,"O2 Oxg CO2 HCO3- CO3-2 Ca+2 CaHCO3+ CaCO3 Mg+2 MgHCO3+ MgCO3 ",null,null,null,null,null,null,null,null,"# species concentration (mol/kgw) (name follows =-sign under SPECIES)"]
[null,"-molalities",null,null,"CaSO4 MgSO4 SO4-2 PO4-3 HPO4-2 H2PO4- H+ OH- "]
[null,"-saturation_indices",null,null,"Calcite Aragonite  Gypsum  Anhydrite  Dolomite Hydroxyapatite  ",null,null,null,null,null,null,null,null,"# SI-values for PHASES"]
[null,"-saturation_indices",null,null,"O2(g) Ntg(g) CO2(g) H2O(g) Oxg(g)"]
[]
["USER_PUNCH",null,null,null,null,null,null,null,null,null,null,null,null,"# USER_PUNCH 1"]
[null,"-headings",null,"rho(kg/L) kgw vol(L) kgw/L TDS(mg/L) Charge_Err% Charge_Bal Cation Anion Ion_Str EC(mS/m) EC25(mS/m) pO2 pNtg pCO2 pH2O CCPP Desc Title"]
[null,"-start"]
[null,null,10,"PUNCH RHO",null,null,null,null,null,null,null,null,null,"# Density in kg/L"]
[null,null,20,"PUNCH TOT(\"water\")",null,null,null,null,null,null,null,null,null,"# Mass of water in kg"]
[null,null,30,"PUNCH SOLN_VOL",null,null,null,null,null,null,null,null,null,"# Volume of solution in L"]
[null,null,40,"PUNCH TOT(\"water\")/SOLN_VOL",null,null,null,null,null,null,null,null,null,"# Molality to molarity factor in kgw/L"]
[null,null,50,"PUNCH (RHO*SOLN_VOL - TOT(\"water\"))/SOLN_VOL*1e6",null,null,null,null,null,null,null,null,null,"# TDS in mg/L  = (kg solution - kg water)/L solution * 1000000"]
[null,null,60,"PUNCH PERCENT_ERROR",null,null,null,null,null,null,null,null,null,"# Error in %"]
[null,null,70,"PUNCH CHARGE_BALANCE ",null,null,null,null,null,null,null,null,null,"# equal to TOTMOLE(\"charge\")"]
[null,null,80,"Anion = ( TOT(\"charge\")/(PERCENT_ERROR/100) - TOT(\"charge\") ) /2",null,null,null,null,null,null,null,null,null,"# Calculate Anion concentration from Charge Balance (=Cat-An) and Error (=(Cat-An)/(Cat+An)) "]
[null,null,90,"PUNCH ( Anion + TOT(\"charge\") ) ",null,null,null,null,null,null,null,null,null,"# Cation concentration from TOT(\"Charge\") and \"Anion\" in eq/kgw"]
[null,null,100,"PUNCH Anion ",null,null,null,null,null,null,null,null,null,"# Anion concentration in eq/kgw"]
[null,null,110,"PUNCH MU",null,null,null,null,null,null,null,null,null,"# Ionic strength in mol/kgw"]
[null,null,120,"PUNCH SC/10",null,null,null,null,null,null,null,null,null,"# Elect. Conductivity in mS/m"]
[null,null,130,"PUNCH SC/10*1.116*(1-0.962144+0.962144*(-0.198058+EXP(-1.992186+231.17628/(TC+86.39123)))^0.965078)",null,null,null,null,null,null,null,null,null,"# Elect. Conductivity (25C) in mS/m (ISO 7888)"]
[null,null,140,"PUNCH PR_P(\"O2(g)\") PR_P(\"Ntg(g)\") PR_P(\"CO2(g)\") PR_P(\"H2O(g)\")",null,null,null,null,null,null,null,null,null,"# Pressure (atm) of gas components in a Peng-Robinson GAS_PHASE"]
[null,null,150,"PUNCH EQUI_DELTA(\"Calcite\")/TOT(\"water\")",null,null,null,null,null,null,null,null,null,"# CCPP in mol/kgw"]
[null,null,160,"PUNCH DESCRIPTION",null,null,null,null,null,null,null,null,null,"# Description associated with current solution or current mixture"]
[null,null,170,"PUNCH TITLE",null,null,null,null,null,null,null,null,null,"# Value of the last TITLE keyword definition "]
[null,"-end"]
[]
["# END ","# with an END statement the declarations above are regarded as \"Simulation 1\""]
[]
[]
[]
[]
[]
["# Simulations"]
["# SOLUTION 1",null,null,null,null,null,null,null,null,null,null,null,null,"# With SELECTED_OUTPUT one SOLUTION is required to prevent a PHREEQC-error"]
[]
[]
["# Example of TDS calculations "]
["TITLE","TDS example"]
["# from","https://phreeqcusers.org/index.php/topic,1370.0.html"]
["SOLUTION 1 ",null,"For TDS"]
[null,"-units",null,"mg/L"]
[null,"-density",null,1,"calculate",null,"# calculated density (kg/L)"]
[null,"Na",null,23]
[null,"Cl",null,"35.5"]
["USER_PRINT"]
[null,"-start"]
[null,10,"PRINT \"Dissolved solids, mg/L:   \", (RHO*SOLN_VOL - TOT(\"water\"))/SOLN_VOL*1e6"]
[null,null,"# for databases without Vm data, so no calculated density RHO"]
[null,20,"s = SYS(\"aq\", count, spec$, type$, moles)"]
[null,30,"for i = 1 to count"]
[null,40,"sum = sum + moles(i)*GFW(spec$(i))"]
[null,50,"next i"]
[null,60,"tds = sum * 1000. / TOT(\"water\")"]
[null,70,"PRINT \"Dissolved solids, mg/kgw: \", tds"]
[null,"-end"]
["EQUILIBRIUM_PHASES 1",null,null,null,"# dummy calculation gives final solution (electron balance with calculated pe)"]
["END"]

{"sheet":"Database","index":2,"n_rows":2009,"n_cols":13,"rows_kept":2009,"cut":false,"hidden":false,"merged":[]}
["#  stimela.dat (version 3.6.2)"]
["#  under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology"]
["#  based on: phreeqc.dat (file date 2020-01-28, as part of Phreeqc Interactive 3.6.2-15100)"]
["#  Stimela is focussed on modelling for water and waste water treatment"]
[]
["#  list of modifications: "]
["#  - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2-"]
["#  - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (with master species AmmH+)"]
["#  - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg)"]
["#  - uncommented defintions for Amm (for using Tony Appelo's input files)"]
["#  - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010))"]
["#  - modified values for element_gfw according to Standard Atom Weights from TSAW 2013 (CIAAW/IUPAC) (http://www.ciaaw.org/)"]
["#  end of list of modifications "]
[]
[]
["# PHREEQC.DAT for calculating pressure dependence of reactions, with"]
["#   molal volumina of aqueous species and of minerals, and"]
["#   critical temperatures and pressures of gases used in Peng-Robinson's EOS."]
["# Details are given at the end of this file."]
[]
["SOLUTION_MASTER_SPECIES"]
["#"]
["#element",null,"species",null,"alk","gfw_formula",null,"element_gfw",null,"# phreeqc.dat (if modified)"]
["#"]
["H",null,"H+",null,"-1.0","H",null,"1.008"]
["H(0)",null,"H2",null,"0","H"]
["H(1)",null,"H+",null,"-1.0","0"]
["E",null,"e-",null,"0","0.0",null,"0"]
["O",null,"H2O",null,"0","O",null,"15.999",null,"# 16.0"]
["O(0)",null,"O2",null,"0","O"]
["O(-2)",null,"H2O",null,"0","0"]
["Ca",null,"Ca+2",null,"0","Ca",null,"40.078",null,"# 40.08"]
["Mg",null,"Mg+2",null,"0","Mg",null,"24.305",null,"# 24.312"]
["Na",null,"Na+",null,"0","Na",null,"22.990",null,"# 22.9898"]
["K",null,"K+",null,"0","K",null,"39.098",null,"# 39.102"]
["Fe",null,"Fe+2",null,"0","Fe",null,"55.845",null,"# 55.847"]
["Fe(+2)",null,"Fe+2",null,"0","Fe"]
["Fe(+3)",null,"Fe+3",null,"-2.0","Fe"]
["Mn",null,"Mn+2",null,"0","Mn",null,"54.938"]
["Mn(+2)",null,"Mn+2",null,"0","Mn"]
["Mn(+3)",null,"Mn+3",null,"0","Mn"]
["Al",null,"Al+3",null,"0","Al",null,"26.982",null,"# 26.9815"]
["Ba",null,"Ba+2",null,"0","Ba",null,"137.33",null,"# 137.34"]
["Sr",null,"Sr+2",null,"0","Sr",null,"87.62"]
["Si",null,"H4SiO4",null,"0","SiO2",null,"28.085",null,"# 28.0843"]
["Cl",null,"Cl-",null,"0","Cl",null,"35.45",null,"# 35.453"]
["C",null,"CO3-2",null,"2.0","HCO3",null,"12.011",null,"# 12.0111"]
["C(+4)",null,"CO3-2",null,"2.0","HCO3"]
["C(-4)",null,"CH4",null,"0","CH4"]
["Alkalinity",null,"CO3-2",null,"1.0","Ca0.5(CO3)0.5",null,"50.043",null,"# 50.05",null,null,{"$f":"(40.078+12.011+15.999*3)/2","v":50.042999999999999}]
["S",null,"SO4-2",null,"0","SO4",null,"32.06",null,"# 32.064"]
["S(6)",null,"SO4-2",null,"0","SO4"]
["S(-2)",null,"HS-",null,"1.0","S"]
["N",null,"NO3-",null,"0","N",null,"14.007",null,"# 14.0067"]
["N(+5)",null,"NO3-",null,"0","N"]
["N(+3)",null,"NO2-",null,"0","N"]
["N(0)",null,"N2",null,"0","N"]
["N(-3)",null,"NH4+",null,"0","N",null,null,null,"# 14.0067"]
[]
["# begin modification stimela.dat "]
["# uncommented Amm definitions "]
["Amm",null,"AmmH+",null,"0","AmmH",null,"17.031"]
["# end modification stimela.dat"]
[]
["B",null,"H3BO3",null,"0","B",null,"10.81"]
["P",null,"PO4-3",null,"2.0","P",null,"30.974",null,"# 30.9738"]
["F",null,"F-",null,"0","F",null,"18.998",null,"# 18.9984"]
["Li",null,"Li+",null,"0","Li",null,"6.94",null,"# 6.939"]
["Br",null,"Br-",null,"0","Br",null,"79.904"]
["Zn",null,"Zn+2",null,"0","Zn",null,"65.38",null,"# 65.37"]
["Cd",null,"Cd+2",null,"0","Cd",null,"112.41",null,"# 112.4"]
["Pb",null,"Pb+2",null,"0","Pb",null,"207.2",null,"# 207.19"]
["Cu",null,"Cu+2",null,"0","Cu",null,"63.546"]
["Cu(+2)",null,"Cu+2",null,"0","Cu"]
["Cu(+1)",null,"Cu+1",null,"0","Cu"]
["# redox-uncoupled gases"]
["Hdg",null,"Hdg",null,"0","Hdg",null,"2.016",null,"# 2.016  H2 gas",null,null,{"$f":"1.008*2","v":2.016}]
["Oxg",null,"Oxg",null,"0","Oxg",null,"31.998",null,"# 32  O2 gas",null,null,{"$f":"15.999*2","v":31.998000000000001}]
["Mtg",null,"Mtg",null,"0","Mtg",null,"16.043",null,"# 16.032 CH4 gas",null,null,{"$f":"12.011+1.008*4","v":16.042999999999999}]
["Sg",null,"H2Sg",null,"1.0","H2Sg",null,"34.076",null,"# 34.08",null,null,{"$f":"1.008*2+32.06","v":34.076000000000001}]
["Ntg",null,"Ntg",null,"0","Ntg",null,"28.014",null,"# 28.0134  N2 gas",null,null,{"$f":"14.007*2","v":28.013999999999999}]
[]
["# begin modification stimela.dat "]
["# added redox-uncoupled (inert) elements: [Fe+2], [Mn+2] and [N+3]"]
["[Fe+2]",null,"[Fe+2]+2",null,"0.0","Fe",null,"55.845"]
["[Mn+2]",null,"[Mn+2]+2",null,"0.0","Mn",null,"54.938"]
["[N+3]",null,"[N+3]O2-",null,"0.0","N",null,"14.007"]
["# redox_uncoupled elements Amm (NH3), Mtg (CH4) and Sg (H2S) will confuse novice users / students"]
["# replaced with uniform notation for redox-uncoupled (inert) elements: [N-3], [C-4] and [S-2]"]
["[N-3]",null,"[N-3]H4+",null,"0.0","NH4",null,"14.007",null,"# Amm = [N-3]H3 "]
["[C-4]",null,"[C-4]H4",null,"0.0","CH4",null,"12.011",null,"# Mtg = [C-4]H4"]
["[S-2]",null,"H2[S-2]",null,"1.0","H2S",null,"32.06",null,"# Sg  = H2[S-2]"]
["# uniform notation omitted for Oxg (N2), Hdg (H2) and Ntg (N2), to keep compliance with phreeqc.dat   "]
["# end modification stimela.dat"]
[]
[]
[]
[]
["SOLUTION_SPECIES"]
["H+ = H+"]
[null,"-gamma","9.0","0"]
[null,"-dw","9.31e-9  1000  0.46  1e-10 # The dw parameters are defined in ref. 3."]
[null,"# Dw(TK) = 9.31e-9 * exp(763 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos)"]
[null,"# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))"]
["e- = e-"]
["H2O = H2O"]
["# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence"]
["Ca+2 = Ca+2"]
[null,"-gamma","5.0","0.1650"]
[null,"-dw","0.793e-9  97  3.4  24.6"]
[null,"-Vm  -0.3456  -7.252  6.149  -2.479  1.239  5  1.60  -57.1  -6.12e-3  1 # ref. 1"]
["Mg+2 = Mg+2"]
[null,"-gamma","5.5","0.20"]
[null,"-dw","0.705e-9  111  2.4  13.7"]
[null,"-Vm  -1.410  -8.6  11.13  -2.39  1.332  5.5  1.29  -32.9  -5.86e-3  1 # ref. 1"]
["Na+ = Na+"]
[null,"-gamma","4.0"," 0.075"]
[null,"-gamma","4.08 0.082 # halite solubility"]
[null,"-dw","1.33e-9  122  1.52  3.70"]
[null,"-Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.566 # ref. 1"]
["# for calculating densities (rho) when I > 3..."]
[null,"# -Vm   2.28  -4.38  -4.1  -0.586  0.09  4  0.3  52  -3.33e-3  0.45"]
["K+ = K+"]
[null,"-gamma","3.5","0.015"]
[null,"-dw","1.96e-9  395  2.5  21"]
[null,"-Vm  3.322  -1.473  6.534  -2.712  9.06e-2  3.5  0  29.7  0  1 # ref. 1"]
["Fe+2 = Fe+2"]
[null,"-gamma","6.0","0"]
[null,"-dw"," 0.719e-9"]
[null,"-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1 # ref. 1"]
["Mn+2 = Mn+2"]
[null,"-gamma","6.0","0"]
[null,"-dw"," 0.688e-9"]
[null,"-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2"]
["Al+3 = Al+3"]
[null,"-gamma","9.0","0"]
[null,"-dw"," 0.559e-9"]
[null,"-Vm   -2.28  -17.1  10.9  -2.07  2.87  9  0  0  5.5e-3  1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353."]
["Ba+2 = Ba+2"]
[null,"-gamma  5.0  0"]
[null,"-gamma","4.0  0.153 # Barite solubility"]
[null,"-dw","0.848e-9  46"]
[null,"-Vm  2.063  -10.06  1.9534  -2.36  0.4218  5  1.58  -12.03  -8.35e-3  1 # ref. 1"]
["Sr+2 = Sr+2"]
[null,"-gamma","5.260","0.121"]
[null,"-dw","0.794e-9  161"]
[null,"-Vm  -1.57e-2  -10.15  10.18  -2.36  0.860  5.26  0.859  -27.0  -4.1e-3  1.97 # ref. 1"]
["H4SiO4 = H4SiO4"]
[null,"-dw"," 1.10e-9"]
[null,"-Vm  10.5  1.7  20  -2.7  0.1291 # supcrt + 2*H2O in a1"]
["Cl- = Cl-"]
[null,"-gamma","3.5","  0.015"]
[null,"-gamma","3.63  0.017 # cf. pitzer.dat"]
[null,"-dw","2.03e-9  194  1.6  6.9"]
[null,"-Vm  4.465  4.801  4.325  -2.847  1.748  0  -0.331  20.16  0  1 # ref. 1"]
["CO3-2 = CO3-2"]
[null,"-gamma","5.4","0"]
[null,"-dw","0.955e-9  0  1.12  2.84"]
[null,"-Vm  5.95  0  0  -5.67  6.85  0  1.37  106  -0.0343  1 # ref. 1"]
["SO4-2 = SO4-2"]
[null,"-gamma","5.0","-0.04"]
[null,"-dw","1.07e-9  34  2.08  13.4"]
[null,"-Vm  8.0  2.3  -46.04  6.245  3.82  0  0  0  0  1 # ref. 1"]
["NO3- = NO3-"]
[null,"-gamma","3.0","0"]
[null,"-dw","1.9e-9  184  1.85  3.85"]
[null,"-Vm  6.32  6.78  0  -3.06  0.346  0  0.93  0  -0.012  1 # ref. 1"]
[]
["# begin modification stimela.dat "]
["# uncommented Amm definitions "]
["AmmH+ = AmmH+"]
[null,"-gamma","2.5","0"]
[null,"-dw"," 1.98e-9"]
[null,"-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1"]
["# added [N-3]H4+, [N+3]O2-, [Fe+2]+2 and [Mn+2]+2"]
["[N-3]H4+ = [N-3]H4+"]
[null,"-gamma","2.5","0.0"]
[null,"-dw"," 1.98e-9"]
[null,"-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1"]
["[N+3]O2- = [N+3]O2-"]
[null,"-gamma","3.0","0"]
[null,"-dw"," 1.91e-9"]
[null,"-Vm  5.5864  5.8590  3.4472  -3.0212  1.1847 # supcrt"]
["[Fe+2]+2 = [Fe+2]+2"]
[null,"-gamma","6.0","0.0"]
[null,"-dw"," 0.719e-9"]
[null,"-Vm  -0.3255  -9.687  1.536  -2.379  0.3033  6  -4.21e-2  39.7  0  1 # ref. 1"]
["[Mn+2]+2 = [Mn+2]+2"]
[null,"-gamma","6.0","0.0"]
[null,"-dw"," 0.688e-9"]
[null,"-Vm  -1.10  -8.03  4.08  -2.45  1.4  6  8.07  0  -1.51e-2  0.118 # ref. 2"]
["# end modification stimela.dat"]
[]
["H3BO3 = H3BO3"]
[null,"-dw","1.1e-9"]
[null,"-Vm 7.0643  8.8547  3.5844  -3.1451 -.2000  # supcrt"]
["PO4-3 = PO4-3"]
[null,"-gamma","4.0","0"]
[null,"-dw"," 0.612e-9"]
[null,"-Vm   1.24  -9.07  9.31  -2.4  5.61  0  0  0  -1.41e-2  1 # ref. 2"]
["F- = F-"]
[null,"-gamma","3.5","0"]
[null,"-dw"," 1.46e-9"]
[null,"-Vm   0.928  1.36  6.27  -2.84  1.84  0  0  -0.318  0  1 # ref. 2"]
["Li+ = Li+"]
[null,"-gamma","6.0","0"]
[null,"-dw","1.03e-9  80"]
[null,"-Vm  -0.419  -0.069  13.16  -2.78  0.416  0  0.296  -12.4  -2.74e-3  1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138"]
["Br- = Br-"]
[null,"-gamma","3.0","0"]
[null,"-dw","2.01e-9  258"]
[null,"-Vm   6.72  2.85  4.21  -3.14  1.38  0  -9.56e-2  7.08  -1.56e-3  1 # ref. 2"]
["Zn+2 = Zn+2"]
[null,"-gamma","5.0","0"]
[null,"-dw"," 0.715e-9"]
[null,"-Vm  -1.96  -10.4  14.3  -2.35  1.46  5  -1.43  24  1.67e-2  1.11 # ref. 2"]
["Cd+2 = Cd+2"]
[null,"-dw"," 0.717e-9"]
[null,"-Vm   1.63  -10.7  1.01  -2.34  1.47  5  0  0  0  1 # ref. 2"]
["Pb+2 = Pb+2"]
[null,"-dw"," 0.945e-9"]
[null,"-Vm  -.0051  -7.7939  8.8134  -2.4568  1.0788 4.5 # supcrt"]
["Cu+2 = Cu+2"]
[null,"-gamma","6.0","0"]
[null,"-dw"," 0.733e-9"]
[null,"-Vm   -1.13  -10.5  7.29  -2.35  1.61  6  9.78e-2  0  3.42e-3  1 # ref. 2"]
["# redox-uncoupled gases"]
["Hdg = Hdg # H2"]
[null,"-dw"," 5.13e-9"]
[null,"-Vm 6.52  0.78  0.12 # supcrt"]
["Oxg = Oxg # O2"]
[null,"-dw"," 2.35e-9"]
[null,"-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt"]
["Mtg = Mtg # CH4"]
[null,"-dw"," 1.85e-9"]
[null,"-Vm   9.01  -1.11  0  -1.85  -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125"]
["Ntg = Ntg # N2"]
[null,"-dw"," 1.96e-9"]
[null,"-Vm 7 # Pray et al., 1952, IEC 44. 1146"]
["H2Sg = H2Sg # H2S"]
[null,"-dw"," 2.1e-9"]
[null,"-Vm  7.81  2.96  -0.46 # supcrt"]
[]
["# begin modification stimela.dat "]
["[C-4]H4 = [C-4]H4 # CH4"]
[null,"-dw"," 1.85e-9"]
[null,"-Vm   9.01  -1.11  0  -1.85  -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125"]
["H2[S-2] = H2[S-2] # H2S"]
[null,"-dw"," 2.1e-9"]
[null,"-Vm  7.81  2.96  -0.46 # supcrt"]
["# end modification stimela.dat"]
[]
[]
[]
["# aqueous species"]
["H2O = OH- + H+"]
[null,"-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5"]
[null,"-gamma","3.5","0"]
[null,"-dw","5.27e-9  548  0.52  1e-10"]
[null,"-Vm  -9.66  28.5  80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1"]
["2 H2O = O2 + 4 H+ + 4 e-"]
[null,"-log_k","-86.08"]
[null,"-delta_h 134.79 kcal"]
[null,"-dw"," 2.35e-9"]
[null,"-Vm  5.7889  6.3536  3.2528  -3.0417  -0.3943 # supcrt"]
["2 H+ + 2 e- = H2"]
[null,"-log_k","-3.15"]
[null,"-delta_h -1.759 kcal"]
[null,"-dw"," 5.13e-9"]
[null,"-Vm 6.52  0.78  0.12 # supcrt"]
["CO3-2 + H+ = HCO3-"]
[null,"-log_k","10.329"]
[null,"-delta_h -3.561 kcal"]
[null,"-analytic","107.8871","0.03252849","-5151.79","-38.92561","563713.9"]
[null,"-gamma","5.4","0"]
[null,"-dw","1.18e-9  0  1.43  1e-10"]
[null,"-Vm  8.472  0  -11.5  0  1.56  0  0  146  3.16e-3  1 # ref. 1"]
["CO3-2 + 2 H+ = CO2 + H2O"]
[null,"-log_k","16.681"]
[null,"-delta_h -5.738 kcal"]
[null,"-analytic","464.1965","0.09344813","-26986.16","-165.75951","2248628.9"]
[null,"-dw","1.92e-9"]
[null,"-Vm   7.29  0.92  2.07  -1.23  -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171"]
["2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T"]
[null,"-log_k -1.8"]
[null,"-analytical_expression  8.68  -0.0103  -2190"]
[null,"-Vm   14.58  1.84  4.14  -2.46  -3.20"]
["CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O"]
[null,"-log_k","41.071"]
[null,"-delta_h -61.039 kcal"]
[null,"-dw","1.85e-9"]
[null,"-Vm   9.01  -1.11  0  -1.85  -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125"]
["SO4-2 + H+ = HSO4-"]
[null,"-log_k","1.988"]
[null,"-delta_h 3.85 kcal"]
[null,"-analytic","-56.889","0.006473","2307.9","19.8858"]
[null,"-dw"," 1.33e-9"]
[null,"-Vm 8.2 9.2590  2.1108  -3.1618 1.1748  0 -0.3 15 0 1 # ref. 1"]
["HS- = S-2 + H+"]
[null,"-log_k","-12.918"]
[null,"-delta_h 12.1 kcal"]
[null,"-gamma","5.0","0"]
[null,"-dw"," 0.731e-9"]
["SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O"]
[null,"-log_k","33.65"]
[null,"-delta_h -60.140 kcal"]
[null,"-gamma","3.5","0"]
[null,"-dw"," 1.73e-9"]
[null,"-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt"]
["HS- + H+ = H2S"]
[null,"-log_k","6.994"]
[null,"-delta_h -5.30 kcal"]
[null,"-analytical  -11.17  0.02386  3279.0"]
[null,"-dw"," 2.1e-9"]
[null,"-Vm  7.81  2.96  -0.46 # supcrt"]
["H2Sg = HSg- + H+"]
[null,"-log_k","-6.994"]
[null,"-delta_h 5.30 kcal"]
[null,"-analytical  11.17  -0.02386  -3279.0"]
[null,"-dw","1.73e-9"]
[null,"-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt"]
[]
["# begin modification stimela.dat "]
["H2[S-2] = H[S-2]- + H+"]
[null,"-log_k","-6.994"]
[null,"-delta_h 5.30 kcal"]
[null,"-analytical  11.17  -0.02386  -3279.0"]
[null,"-dw","1.73e-9"]
[null,"-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt"]
["# end modification stimela.dat"]
[]
[]
["NO3- + 2 H+ + 2 e- = NO2- + H2O"]
[null,"-log_k","28.570"]
[null,"-delta_h -43.760 kcal"]
[null,"-gamma","3.0","0"]
[null,"-dw"," 1.91e-9"]
[null,"-Vm  5.5864  5.8590  3.4472  -3.0212  1.1847 # supcrt"]
["2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O"]
[null,"-log_k","207.08"]
[null,"-delta_h -312.130 kcal"]
[null,"-dw"," 1.96e-9"]
[null,"-Vm 7 # Pray et al., 1952, IEC 44. 1146"]
["NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O"]
[null,"-log_k","119.077"]
[null,"-delta_h -187.055 kcal"]
[null,"-gamma","2.5","0"]
[null,"-dw","1.98e-9  312  0.95  4.53"]
[null,"-Vm  4.837  2.345  5.522  -2.88 1.096  3  -1.456  75.0  7.17e-3  1 # ref. 1"]
[]
["NH4+ = NH3 + H+"]
[null,"-log_k","-9.252"]
[null,"-delta_h 12.48 kcal"]
[null,"-analytic  0.6322  -0.001225  -2835.76"]
[null,"-dw"," 2.28e-9"]
[null,"-Vm   6.69  2.8  3.58  -2.88  1.43 # ref. 2"]
[]
["# begin modification stimela.dat "]
["# uncommented Amm definitions "]
["AmmH+ = Amm + H+"]
[null,"-log_k","-9.252"]
[null,"-delta_h 12.48 kcal"]
[null,"-analytic  0.6322  -0.001225  -2835.76"]
[null,"-dw"," 2.28e-9"]
[null,"-Vm   6.69  2.8  3.58  -2.88  1.43 # ref. 2"]
["# definition [N-3]H3 "]
["[N-3]H4+ = [N-3]H3 + H+"]
[null,"-log_k","-9.252"]
[null,"-delta_h 12.48 kcal"]
[null,"-analytic  0.6322  -0.001225  -2835.76"]
[null,"-dw"," 2.28e-9"]
[null,"-Vm   6.69  2.8  3.58  -2.88  1.43 # ref. 2"]
["# end modification stimela.dat"]
[]
["NH4+ + SO4-2 = NH4SO4-"]
[null,"log_k","1.11"]
[null,"-Vm   14.0  0  -35.2  0  0  0  12.3  0  -0.141  1 # ref. 2"]
[]
["# begin modification stimela.dat "]
["# uncommented Amm definitions "]
["AmmH+ + SO4-2 = AmmHSO4-"]
[null,"-log_k","1.11"]
[null,"-Vm   14.0  0  -35.2  0  0  0  12.3  0  -0.141  1 # ref. 2"]
["# definition [N-3]H4SO4- "]
["[N-3]H4+ + SO4-2 = [N-3]H4SO4-"]
[null,"-log_k","1.11"]
[null,"-Vm   14.0  0  -35.2  0  0  0  12.3  0  -0.141  1 # ref. 2"]
["# end modification stimela.dat"]
[]
[]
["H3BO3 = H2BO3- + H+"]
[null,"-log_k","-9.24"]
[null,"-delta_h 3.224 kcal"]
["H3BO3 + F- = BF(OH)3-"]
[null,"-log_k","-0.4"]
[null,"-delta_h 1.850 kcal"]
["H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O"]
[null,"-log_k","7.63"]
[null,"-delta_h 1.618 kcal"]
["H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O"]
[null,"-log_k","13.67"]
[null,"-delta_h -1.614 kcal"]
["H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O"]
[null,"-log_k","20.28"]
[null,"-delta_h -1.846 kcal"]
["PO4-3 + H+ = HPO4-2"]
[null,"-log_k","12.346"]
[null,"-delta_h -3.530 kcal"]
[null,"-gamma","5.0","0"]
[null,"-dw","0.69e-9"]
[null,"-Vm   3.52  1.09  8.39  -2.82  3.34  0  0  0  0  1 # ref. 2"]
["PO4-3 + 2 H+ = H2PO4-"]
[null,"-log_k","19.553"]
[null,"-delta_h -4.520 kcal"]
[null,"-gamma","5.4","0"]
[null,"-dw"," 0.846e-9"]
[null,"-Vm   5.58  8.06  12.2  -3.11  1.3  0  0  0  1.62e-2  1 # ref. 2"]
["PO4-3 + 3H+ = H3PO4"]
[null,"log_k","21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3"]
[null,"delta_h","-10.1","kJ"]
[null,"-Vm   7.47  12.4  6.29  -3.29  0 # ref. 2"]
["H+ + F- = HF"]
[null,"-log_k","3.18"]
[null,"-delta_h 3.18 kcal"]
[null,"-analytic","-2.033","0.012645","429.01"]
[null,"-Vm  3.4753  .7042  5.4732  -2.8081  -.0007 # supcrt"]
["H+ + 2 F- = HF2-"]
[null,"-log_k","3.76"]
[null,"-delta_h 4.550 kcal"]
[null,"-Vm  5.2263  4.9797  3.7928  -2.9849  1.2934 # supcrt"]
["Ca+2 + H2O = CaOH+ + H+"]
[null,"-log_k","-12.78"]
["Ca+2 + CO3-2 = CaCO3"]
[null,"-log_k","3.224"]
[null,"-delta_h 3.545 kcal"]
[null,"-analytic","-1228.732","-0.299440","35512.75","485.818"]
[null,"-dw 4.46e-10","# complexes: calc'd with the Pikal formula"]
[null,"-Vm  -.2430  -8.3748  9.0417  -2.4328  -.0300 # supcrt"]
["Ca+2 + CO3-2 + H+ = CaHCO3+"]
[null,"-log_k","11.435"]
[null,"-delta_h -0.871 kcal"]
[null,"-analytic","1317.0071","0.34546894","-39916.84","-517.70761","563713.9"]
[null,"-gamma","6.0","0"]
[null,"-dw 5.06e-10"]
[null,"-Vm  3.1911  .0104  5.7459  -2.7794  .3084 5.4 # supcrt"]
["Ca+2 + SO4-2 = CaSO4"]
[null,"-log_k","2.25"]
[null,"-delta_h 1.325 kcal"]
[null,"-dw 4.71e-10"]
[null,"-Vm  2.7910  -.9666  6.1300  -2.7390  -.0010 # supcrt"]
["Ca+2 + HSO4- = CaHSO4+"]
[null,"-log_k","  1.08"]
["Ca+2 + PO4-3 = CaPO4-"]
[null,"-log_k","6.459"]
[null,"-delta_h 3.10 kcal"]
[null,"-gamma  5.4  0.0 "]
["Ca+2 + HPO4-2 = CaHPO4"]
[null,"-log_k","2.739"]
[null,"-delta_h 3.3 kcal"]
["Ca+2 + H2PO4- = CaH2PO4+"]
[null,"-log_k","1.408"]
[null,"-delta_h 3.4 kcal"]
[null,"-gamma  5.4  0.0 "]
["# Ca+2 + F- = CaF+"]
[null,"# -log_k","0.94"]
[null,"# -delta_h 4.120 kcal"]
[null,"# -gamma  5.5  0.0 "]
[null,"# -Vm  .9846  -5.3773  7.8635  -2.5567  .6911 5.5 # supcrt"]
["Mg+2 + H2O = MgOH+ + H+"]
[null,"-log_k","-11.44"]
[null,"-delta_h 15.952 kcal"]
[null,"-gamma","6.5","0"]
["Mg+2 + CO3-2 = MgCO3"]
[null,"-log_k","2.98"]
[null,"-delta_h 2.713 kcal"]
[null,"-analytic","0.9910","0.00667"]
[null,"-dw 4.21e-10"]
[null,"-Vm  -.5837  -9.2067  9.3687  -2.3984  -.0300 # supcrt"]
["Mg+2 + H+ + CO3-2 = MgHCO3+"]
[null,"-log_k","11.399"]
[null,"-delta_h -2.771 kcal"]
[null,"-analytic","48.6721","0.03252849","-2614.335","-18.00263","563713.9"]
[null,"-gamma","4.0","0"]
[null,"-dw 4.78e-10"]
[null,"-Vm  2.7171  -1.1469  6.2008  -2.7316  .5985 4 # supcrt"]
["Mg+2 + SO4-2 = MgSO4"]
[null,"-log_k","2.37"]
[null,"-delta_h 4.550 kcal"]
[null,"-dw 4.45e-10"]
[null,"-Vm  2.4  -0.97  6.1  -2.74  # est'd"]
["Mg+2 + PO4-3 = MgPO4-"]
[null,"-log_k","6.589"]
[null,"-delta_h 3.10 kcal"]
[null,"-gamma","5.4","0"]
["Mg+2 + HPO4-2 = MgHPO4"]
[null,"-log_k","2.87"]
[null,"-delta_h 3.3 kcal"]
["Mg+2 + H2PO4- = MgH2PO4+"]
[null,"-log_k","1.513"]
[null,"-delta_h 3.4 kcal"]
[null,"-gamma","5.4","0"]
["Mg+2 + F- = MgF+"]
[null,"-log_k","1.82"]
[null,"-delta_h 3.20 kcal"]
[null,"-gamma","4.5","0"]
[null,"-Vm  .6494  -6.1958  8.1852  -2.5229  .9706 4.5 # supcrt"]
["Na+ + OH- = NaOH"]
[null,"-log_k","-10 # remove this complex"]
["Na+ + CO3-2 = NaCO3-"]
[null,"-log_k","1.27"]
[null,"-delta_h 8.91 kcal"]
[null,"-dw  1.2e-9  0  1e-10  1e-10"]
[null,"-Vm  3.89  -8.23e-4  20  -9.44  3.02  9.05e-3  3.07  0  0.0233  1 # ref. 1"]
["Na+ + HCO3- = NaHCO3"]
[null,"-log_k  -0.25"]
[null,"-delta_h  -1 kcal"]
[null,"-dw 6.73e-10"]
[null,"-Vm  0.431 # ref. 1"]
["Na+ + SO4-2 = NaSO4-"]
[null,"-log_k","0.7"]
[null,"-delta_h 1.120 kcal"]
[null,"-gamma","5.4","0"]
[null,"-dw  1.33e-9  0  0.57  1e-10"]
[null,"-Vm  1e-5  16.4  -0.0678  -1.05  4.14  0  6.86  0  0.0242  0.53 # ref. 1"]
["Na+ + HPO4-2 = NaHPO4-"]
[null,"-log_k","0.29"]
[null,"-gamma","5.4","0"]
[null,"-Vm    5.2  8.1  13  -3  0.9  0  0  1.62e-2  1 # ref. 2"]
["Na+ + F- = NaF"]
[null,"-log_k","-0.24"]
[null,"-Vm  2.7483  -1.0708  6.1709  -2.7347  -.030 # supcrt"]
["K+ + SO4-2 = KSO4-"]
[null,"-log_k","0.85"]
[null,"-delta_h 2.250 kcal"]
[null,"-analytical  3.106  0.0  -673.6"]
[null,"-gamma","5.4","0"]
[null,"-dw  1.5e-9  0  1e-10  1e10"]
[null,"-Vm  6.8  7.06 3.0   -2.07  1.1  0  0  0  0  1 # ref. 1"]
["K+ + HPO4-2 = KHPO4-"]
[null,"-log_k","0.29"]
[null,"-gamma","5.4","0"]
[null,"-Vm   5.4  8.1  19  -3.1  0.7  0  0  0  1.62e-2  1 # ref. 2"]
["Fe+2 + H2O = FeOH+ + H+"]
[null,"-log_k","-9.5"]
[null,"-delta_h 13.20 kcal"]
[null,"-gamma","5.0","0"]
["Fe+2 + 3H2O = Fe(OH)3- + 3H+ "]
[null,"-log_k -31.0"]
[null,"-delta_h 30.3 kcal"]
[null,"-gamma  5.0 0"]
["Fe+2 + Cl- = FeCl+"]
[null,"-log_k","0.14"]
["Fe+2 + CO3-2 = FeCO3"]
[null,"-log_k","4.38"]
["Fe+2 + HCO3- = FeHCO3+"]
[null,"-log_k","2.0"]
["Fe+2 + SO4-2 = FeSO4"]
[null,"-log_k","2.25"]
[null,"-delta_h 3.230 kcal"]
[null,"-Vm   -13  0  123 # ref. 2"]
["Fe+2 + HSO4- = FeHSO4+"]
[null,"-log_k","1.08"]
["Fe+2 + 2HS- = Fe(HS)2"]
[null,"-log_k","8.95"]
["Fe+2 + 3HS- = Fe(HS)3-"]
[null,"-log_k","10.987"]
["Fe+2 + HPO4-2 = FeHPO4"]
[null,"-log_k","3.6"]
["Fe+2 + H2PO4- = FeH2PO4+"]
[null,"-log_k","2.7"]
[null,"-gamma","5.4","0"]
["Fe+2 + F- = FeF+"]
[null,"-log_k","1.0"]
["Fe+2 = Fe+3 + e-"]
[null,"-log_k","-13.02"]
[null,"-delta_h 9.680 kcal"]
[null,"-gamma","9.0","0"]
["Fe+3 + H2O = FeOH+2 + H+"]
[null,"-log_k","-2.19"]
[null,"-delta_h 10.4 kcal"]
[null,"-gamma","5.0","0"]
["Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+"]
[null,"-log_k","-5.67"]
[null,"-delta_h 17.1 kcal"]
[null,"-gamma","5.4","0"]
["Fe+3 + 3 H2O = Fe(OH)3 + 3 H+"]
[null,"-log_k","-12.56"]
[null,"-delta_h 24.8 kcal"]
["Fe+3 + 4 H2O = Fe(OH)4- + 4 H+"]
[null,"-log_k","-21.6"]
[null,"-delta_h 31.9 kcal"]
[null,"-gamma","5.4","0"]
["Fe+2 + 2H2O = Fe(OH)2 + 2H+ "]
[null,"-log_k  -20.57"]
[null,"-delta_h 28.565 kcal  "]
["2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+"]
[null,"-log_k","-2.95"]
[null,"-delta_h 13.5 kcal"]
["3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+"]
[null,"-log_k","-6.3"]
[null,"-delta_h 14.3 kcal"]
["Fe+3 + Cl- = FeCl+2"]
[null,"-log_k","1.48"]
[null,"-delta_h 5.6 kcal"]
[null,"-gamma","5.0","0"]
["Fe+3 + 2 Cl- = FeCl2+"]
[null,"-log_k","2.13"]
[null,"-gamma","5.0","0"]
["Fe+3 + 3 Cl- = FeCl3"]
[null,"-log_k","1.13"]
["Fe+3 + SO4-2 = FeSO4+"]
[null,"-log_k","4.04"]
[null,"-delta_h 3.91 kcal"]
[null,"-gamma","5.0","0"]
["Fe+3 + HSO4- = FeHSO4+2"]
[null,"-log_k","2.48"]
["Fe+3 + 2 SO4-2 = Fe(SO4)2-"]
[null,"-log_k","5.38"]
[null,"-delta_h 4.60 kcal"]
["Fe+3 + HPO4-2 = FeHPO4+"]
[null,"-log_k","5.43"]
[null,"-delta_h 5.76 kcal"]
[null,"-gamma","5.0","0"]
["Fe+3 + H2PO4- = FeH2PO4+2"]
[null,"-log_k","5.43"]
[null,"-gamma","5.4","0"]
["Fe+3 + F- = FeF+2"]
[null,"-log_k","6.2"]
[null,"-delta_h 2.7 kcal"]
[null,"-gamma","5.0","0"]
["Fe+3 + 2 F- = FeF2+"]
[null,"-log_k","10.8"]
[null,"-delta_h 4.8 kcal"]
[null,"-gamma","5.0","0"]
["Fe+3 + 3 F- = FeF3"]
[null,"-log_k","14.0"]
[null,"-delta_h 5.4 kcal"]
["Mn+2 + H2O = MnOH+ + H+"]
[null,"-log_k","-10.59"]
[null,"-delta_h 14.40 kcal"]
[null,"-gamma","5.0","0"]
["Mn+2 + 3H2O = Mn(OH)3- + 3H+ "]
[null,"-log_k  -34.8"]
[null,"-gamma","5.0","0"]
["Mn+2 + Cl- = MnCl+"]
[null,"-log_k","0.61"]
[null,"-gamma","5.0","0"]
[null,"-Vm   7.25  -1.08  -25.8  -2.73  3.99  5  0  0  0  1 # ref. 2"]
["Mn+2 + 2 Cl- = MnCl2"]
[null,"-log_k","0.25"]
[null,"-Vm   1e-5  0  144 # ref. 2"]
["Mn+2 + 3 Cl- = MnCl3-"]
[null,"-log_k","-0.31"]
[null,"-gamma","5.0","0"]
[null,"-Vm   11.8  0  0  0  2.4  0  0  0  3.6e-2  1 # ref. 2"]
["Mn+2 + CO3-2 = MnCO3"]
[null,"-log_k","4.9"]
["Mn+2 + HCO3- = MnHCO3+"]
[null,"-log_k","1.95"]
[null,"-gamma","5.0","0"]
["Mn+2 + SO4-2 = MnSO4"]
[null,"-log_k","2.25"]
[null,"-delta_h 3.370 kcal"]
[null,"-Vm  -1.31  -1.83  62.3  -2.7 # ref. 2"]
["Mn+2 + 2 NO3- = Mn(NO3)2"]
[null,"-log_k","0.6"]
[null,"-delta_h -0.396 kcal"]
[null,"-Vm  6.16  0  29.4  0  0.9 # ref. 2"]
["Mn+2 + F- = MnF+"]
[null,"-log_k","0.84"]
[null,"-gamma","5.0","0"]
["Mn+2 = Mn+3 + e-"]
[null,"-log_k","-25.51"]
[null,"-delta_h 25.80 kcal"]
[null,"-gamma","9.0","0"]
["Al+3 + H2O = AlOH+2 + H+"]
[null,"-log_k","-5.0"]
[null,"-delta_h 11.49 kcal"]
[null,"-analytic","-38.253","0.0","-656.27","14.327"]
[null,"-gamma","5.4","0"]
[null,"-Vm   -1.46  -11.4  10.2  -2.31  1.67  5.4  0  0  0  1  # ref. 2 and Barta and Hepler, 1986, Can. J. Chem. 64, 353."]
["Al+3 + 2 H2O = Al(OH)2+ + 2 H+"]
[null,"-log_k","-10.1"]
[null,"-delta_h 26.90 kcal"]
[null,"-gamma","5.4","0"]
[null,"-analytic","88.50","0.0","-9391.6","-27.121"]
["Al+3 + 3 H2O = Al(OH)3 + 3 H+"]
[null,"-log_k","-16.9"]
[null,"-delta_h 39.89 kcal"]
[null,"-analytic","226.374","0.0","-18247.8","-73.597"]
["Al+3 + 4 H2O = Al(OH)4- + 4 H+"]
[null,"-log_k","-22.7"]
[null,"-delta_h 42.30 kcal"]
[null,"-analytic","51.578","0.0","-11168.9","-14.865"]
[null,"-gamma","4.5","0"]
["Al+3 + SO4-2 = AlSO4+"]
[null,"-log_k","3.5"]
[null,"-delta_h 2.29 kcal"]
[null,"-gamma","4.5","0"]
["Al+3 + 2SO4-2 = Al(SO4)2-"]
[null,"-log_k","5.0"]
[null,"-delta_h 3.11 kcal"]
[null,"-gamma","4.5","0"]
["Al+3 + HSO4- = AlHSO4+2"]
[null,"-log_k","0.46"]
["Al+3 + F- = AlF+2"]
[null,"-log_k","7.0"]
[null,"-delta_h 1.060 kcal"]
[null,"-gamma","5.4","0"]
["Al+3 + 2 F- = AlF2+"]
[null,"-log_k","12.7"]
[null,"-delta_h 1.980 kcal"]
[null,"-gamma","5.4","0"]
["Al+3 + 3 F- = AlF3"]
[null,"-log_k","16.8"]
[null,"-delta_h 2.160 kcal"]
["Al+3 + 4 F- = AlF4-"]
[null,"-log_k","19.4"]
[null,"-delta_h 2.20 kcal"]
[null,"-gamma","4.5","0"]
["# Al+3 + 5 F- = AlF5-2"]
[null,"# log_k","20.6"]
[null,"# delta_h 1.840 kcal"]
["# Al+3 + 6 F- = AlF6-3"]
[null,"# log_k","20.6"]
[null,"# delta_h -1.670 kcal"]
["H4SiO4 = H3SiO4- + H+"]
[null,"-log_k","-9.83"]
[null,"-delta_h 6.12 kcal"]
[null,"-analytic","-302.3724","-0.050698","15669.69","108.18466","-1119669.0"]
[null,"-gamma","4","0"]
[null,"-Vm  7.94  1.0881  5.3224  -2.8240  1.4767 # supcrt + H2O in a1"]
["H4SiO4 = H2SiO4-2 + 2 H+"]
[null,"-log_k","-23.0"]
[null,"-delta_h 17.6 kcal"]
[null,"-analytic","-294.0184","-0.072650","11204.49","108.18466","-1119669.0"]
[null,"-gamma","5.4","0"]
["H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O"]
[null,"-log_k","30.18"]
[null,"-delta_h -16.260 kcal"]
[null,"-gamma","5.0","0"]
[null,"-Vm  8.5311  13.0492  .6211  -3.3185  2.7716 # supcrt"]
["Ba+2 + H2O = BaOH+ + H+"]
[null,"-log_k","-13.47"]
[null,"-gamma","5.0","0"]
["Ba+2 + CO3-2 = BaCO3"]
[null,"-log_k","2.71"]
[null,"-delta_h 3.55 kcal"]
[null,"-analytic","0.113","0.008721"]
[null,"-Vm  .2907  -7.0717  8.5295  -2.4867  -.0300 # supcrt"]
["Ba+2 + HCO3- = BaHCO3+"]
[null,"-log_k","0.982"]
[null,"-delta_h 5.56 kcal"]
[null,"-analytic","-3.0938","0.013669"]
["Ba+2 + SO4-2 = BaSO4"]
[null,"-log_k","2.7"]
["Sr+2 + H2O = SrOH+ + H+"]
[null,"-log_k","-13.29"]
[null,"-gamma","5.0","0"]
["Sr+2 + CO3-2 + H+ = SrHCO3+"]
[null,"-log_k","11.509"]
[null,"-delta_h 2.489 kcal"]
[null,"-analytic","104.6391","0.04739549","-5151.79","-38.92561","563713.9"]
[null,"-gamma","5.4","0"]
["Sr+2 + CO3-2 = SrCO3"]
[null,"-log_k","2.81"]
[null,"-delta_h 5.22 kcal"]
[null,"-analytic","-1.019","0.012826"]
[null,"-Vm  -.1787  -8.2177  8.9799  -2.4393  -.0300 # supcrt"]
["Sr+2 + SO4-2 = SrSO4"]
[null,"-log_k","2.29"]
[null,"-delta_h 2.08 kcal"]
[null,"-Vm  6.7910  -.9666  6.1300  -2.7390  -.0010 # celestite solubility"]
["Li+ + SO4-2 = LiSO4-"]
[null,"-log_k","0.64"]
[null,"-gamma","5.0","0"]
["Cu+2 + e- = Cu+"]
[null,"-log_k","2.72"]
[null,"-delta_h 1.65 kcal"]
[null,"-gamma","2.5","0"]
["Cu+ + 2Cl- = CuCl2-"]
[null,"-log_k","  5.50"]
[null,"-delta_h -0.42 kcal"]
[null,"-gamma  4.0  0"]
["Cu+ + 3Cl- = CuCl3-2"]
[null,"-log_k","  5.70"]
[null,"-delta_h 0.26 kcal"]
[null,"-gamma  5.0  0.0  "]
["Cu+2 + CO3-2 = CuCO3 "]
[null,"-log_k","  6.73"]
["Cu+2 + 2CO3-2 = Cu(CO3)2-2 "]
[null,"-log_k","  9.83"]
["Cu+2 + HCO3- = CuHCO3+"]
[null,"-log_k","  2.7"]
["Cu+2 + Cl- = CuCl+ "]
[null,"-log_k","  0.43"]
[null,"-delta_h 8.65 kcal"]
[null,"-gamma  4.0  0"]
[null,"-Vm   -4.19  0  30.4  0  0  4  0  0  1.94e-2  1 # ref. 2"]
["Cu+2 + 2Cl- = CuCl2 "]
[null,"-log_k","  0.16"]
[null,"-delta_h 10.56 kcal"]
[null,"-Vm   26.8  0  -136 # ref. 2"]
["Cu+2 + 3Cl- = CuCl3-"]
[null,"-log_k","  -2.29"]
[null,"-delta_h 13.69 kcal"]
[null,"-gamma  4.0  0"]
["Cu+2 + 4Cl- = CuCl4-2"]
[null,"-log_k","  -4.59"]
[null,"-delta_h 17.78 kcal"]
[null,"-gamma  5.0  0"]
["Cu+2 + F- = CuF+ "]
[null,"-log_k","  1.26"]
[null,"-delta_h 1.62 kcal"]
["Cu+2 + H2O = CuOH+ + H+"]
[null,"-log_k","-8.0"]
[null,"-gamma","4.0","0"]
["Cu+2 + 2 H2O = Cu(OH)2 + 2 H+"]
[null,"-log_k","-13.68"]
["Cu+2 + 3 H2O = Cu(OH)3- + 3 H+"]
[null,"-log_k","-26.9"]
["Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+"]
[null,"-log_k","-39.6"]
["2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ "]
[null,"-log_k  -10.359"]
[null,"-delta_h 17.539 kcal"]
[null,"-analytical  2.497  0.0  -3833.0"]
["Cu+2 + SO4-2 = CuSO4"]
[null,"-log_k","2.31"]
[null,"-delta_h 1.220 kcal"]
[null,"-Vm   5.21  0  -14.6 # ref. 2"]
["Cu+2 + 3HS- = Cu(HS)3-"]
[null,"-log_k  25.9"]
["Zn+2 + H2O = ZnOH+ + H+"]
[null,"-log_k","-8.96"]
[null,"-delta_h 13.4 kcal"]
["Zn+2 + 2 H2O = Zn(OH)2 + 2 H+"]
[null,"-log_k","-16.9"]
["Zn+2 + 3 H2O = Zn(OH)3- + 3 H+"]
[null,"-log_k","-28.4"]
["Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+"]
[null,"-log_k","-41.2"]
["Zn+2 + Cl- = ZnCl+"]
[null,"-log_k","0.43"]
[null,"-delta_h 7.79 kcal"]
[null,"-gamma  4.0  0"]
[null,"-Vm   14.8  -3.91  -105.7  -2.62  0.203  4  0  0  -5.05e-2  1 # ref. 2"]
["Zn+2 + 2 Cl- = ZnCl2"]
[null,"-log_k","0.45"]
[null,"-delta_h 8.5 kcal"]
[null,"-Vm   -10.1  4.57  241  -2.97  -1e-3 # ref. 2"]
["Zn+2 + 3Cl- = ZnCl3-"]
[null,"-log_k","0.5"]
[null,"-delta_h 9.56 kcal"]
[null,"-gamma  4.0  0"]
[null,"-Vm   0.772  15.5  -0.349  -3.42  1.25  0  -7.77  0  0  1 # ref. 2 "]
["Zn+2 + 4Cl- = ZnCl4-2"]
[null,"-log_k","0.2"]
[null,"-delta_h 10.96 kcal"]
[null,"-gamma  5.0  0"]
[null,"-Vm   28.42  28  -5.26  -3.94  2.67  0  0  0  4.62e-2 1 # ref. 2"]
["Zn+2 + H2O + Cl- = ZnOHCl + H+ "]
[null,"-log_k  -7.48  "]
["Zn+2 + 2HS- = Zn(HS)2"]
[null,"-log_k  14.94"]
["Zn+2 + 3HS- = Zn(HS)3-"]
[null,"-log_k  16.1  "]
["Zn+2 + CO3-2 = ZnCO3"]
[null,"-log_k","5.3"]
["Zn+2 + 2CO3-2 = Zn(CO3)2-2"]
[null,"-log_k","9.63"]
["Zn+2 + HCO3- = ZnHCO3+"]
[null,"-log_k","2.1"]
["Zn+2 + SO4-2 = ZnSO4"]
[null,"-log_k","2.37"]
[null,"-delta_h 1.36 kcal"]
[null,"-Vm   2.51  0  18.8 # ref. 2"]
["Zn+2 + 2SO4-2 = Zn(SO4)2-2"]
[null,"-log_k","3.28"]
[null,"-Vm    10.9  0  -98.7  0  0  0  24  0 -0.236  1 # ref. 2"]
["Zn+2 + Br- = ZnBr+ "]
[null,"-log_k  -0.58"]
["Zn+2 + 2Br- = ZnBr2"]
[null,"-log_k  -0.98"]
["Zn+2 + F- = ZnF+ "]
[null,"-log_k  1.15"]
[null,"-delta_h 2.22 kcal"]
["Cd+2 + H2O = CdOH+ + H+"]
[null,"-log_k","-10.08"]
[null,"-delta_h 13.1 kcal"]
["Cd+2 + 2 H2O = Cd(OH)2 + 2 H+"]
[null,"-log_k","-20.35"]
["Cd+2 + 3 H2O = Cd(OH)3- + 3 H+"]
[null,"-log_k","-33.3"]
["Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+"]
[null,"-log_k","-47.35"]
["2Cd+2 + H2O = Cd2OH+3 + H+ "]
[null,"-log_k  -9.39"]
[null,"-delta_h 10.9 kcal"]
["Cd+2 + H2O + Cl- = CdOHCl + H+ "]
[null,"-log_k  -7.404"]
[null,"-delta_h 4.355 kcal"]
["Cd+2 + NO3- = CdNO3+"]
[null,"-log_k  0.4"]
[null,"-delta_h -5.2 kcal"]
[null,"-Vm   5.95  0  -1.11  0  2.67  7  0  0  1.53e-2  1 # ref. 2"]
["Cd+2 + Cl- = CdCl+"]
[null,"-log_k","1.98"]
[null,"-delta_h 0.59 kcal"]
[null,"-Vm   5.69  0  -30.2  0  0  6  0  0  0.112  1 # ref. 2"]
["Cd+2 + 2 Cl- = CdCl2"]
[null,"-log_k","2.6"]
[null,"-delta_h 1.24 kcal"]
[null,"-Vm   5.53 # ref. 2"]
["Cd+2 + 3 Cl- = CdCl3-"]
[null,"-log_k","2.4"]
[null,"-delta_h 3.9 kcal"]
[null,"-Vm   4.6  0  83.9  0  0  0  0  0  0  1 # ref. 2"]
["Cd+2 + CO3-2 = CdCO3"]
[null,"-log_k","2.9"]
["Cd+2 + 2CO3-2 = Cd(CO3)2-2"]
[null,"-log_k","6.4"]
["Cd+2 + HCO3- = CdHCO3+"]
[null,"-log_k","1.5"]
["Cd+2 + SO4-2 = CdSO4"]
[null,"-log_k","2.46"]
[null,"-delta_h 1.08 kcal"]
[null,"-Vm   10.4  0  57.9 # ref. 2"]
["Cd+2 + 2SO4-2 = Cd(SO4)2-2"]
[null,"-log_k","3.5"]
[null,"-Vm   -6.29  0  -93  0  9.5  7  0  0  0  1 # ref. 2"]
["Cd+2 + Br- = CdBr+ "]
[null,"-log_k  2.17"]
[null,"-delta_h -0.81 kcal"]
["Cd+2 + 2Br- = CdBr2"]
[null,"-log_k  2.9"]
["Cd+2 + F- = CdF+ "]
[null,"-log_k  1.1"]
["Cd+2 + 2F- = CdF2"]
[null,"-log_k  1.5  "]
["Cd+2 + HS- = CdHS+ "]
[null,"-log_k  10.17"]
["Cd+2 + 2HS- = Cd(HS)2 "]
[null,"-log_k  16.53"]
["Cd+2 + 3HS- = Cd(HS)3-"]
[null,"-log_k  18.71"]
["Cd+2 + 4HS- = Cd(HS)4-2"]
[null,"-log_k  20.9  "]
["Pb+2 + H2O = PbOH+ + H+"]
[null,"-log_k","-7.71"]
["Pb+2 + 2 H2O = Pb(OH)2 + 2 H+"]
[null,"-log_k","-17.12"]
["Pb+2 + 3 H2O = Pb(OH)3- + 3 H+"]
[null,"-log_k","-28.06"]
["Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+"]
[null,"-log_k","-39.7"]
["2 Pb+2 + H2O = Pb2OH+3 + H+"]
[null,"-log_k","-6.36"]
["Pb+2 + Cl- = PbCl+"]
[null,"-log_k","1.6"]
[null,"-delta_h 4.38 kcal"]
[null,"-Vm  2.8934  -.7165  6.0316  -2.7494  .1281 6 # supcrt"]
["Pb+2 + 2 Cl- = PbCl2"]
[null,"-log_k","1.8"]
[null,"-delta_h 1.08 kcal"]
[null,"-Vm  6.5402  8.1879  2.5318  -3.1175  -.0300 # supcrt"]
["Pb+2 + 3 Cl- = PbCl3-"]
[null,"-log_k","1.7"]
[null,"-delta_h 2.17 kcal"]
[null,"-Vm  11.0396  19.1743  -1.7863  -3.5717  .7356 # supcrt"]
["Pb+2 + 4 Cl- = PbCl4-2"]
[null,"-log_k","1.38"]
[null,"-delta_h 3.53 kcal"]
[null,"-Vm  16.4150  32.2997  -6.9452  -4.1143  2.3118 # supcrt"]
["Pb+2 + CO3-2 = PbCO3"]
[null,"-log_k","7.24"]
["Pb+2 + 2 CO3-2 = Pb(CO3)2-2"]
[null,"-log_k","10.64"]
["Pb+2 + HCO3- = PbHCO3+"]
[null,"-log_k","2.9"]
["Pb+2 + SO4-2 = PbSO4"]
[null,"-log_k","2.75"]
["Pb+2 + 2 SO4-2 = Pb(SO4)2-2"]
[null,"-log_k","3.47"]
["Pb+2 + 2HS- = Pb(HS)2 "]
[null,"-log_k  15.27"]
["Pb+2 + 3HS- = Pb(HS)3-"]
[null,"-log_k  16.57"]
["3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ "]
[null,"-log_k  -23.88"]
[null,"-delta_h 26.5 kcal  "]
["Pb+2 + NO3- = PbNO3+"]
[null,"-log_k","1.17"]
["Pb+2 + Br- = PbBr+ "]
[null,"-log_k  1.77"]
[null,"-delta_h 2.88 kcal"]
["Pb+2 + 2Br- = PbBr2 "]
[null,"-log_k  1.44"]
["Pb+2 + F- = PbF+ "]
[null,"-log_k  1.25"]
["Pb+2 + 2F- = PbF2"]
[null,"-log_k  2.56"]
["Pb+2 + 3F- = PbF3-"]
[null,"-log_k  3.42"]
["Pb+2 + 4F- = PbF4-2"]
[null,"-log_k  3.1  "]
[]
["PHASES"]
["Calcite"]
[null,"CaCO3 = CO3-2 + Ca+2"]
[null,"-log_k","-8.48"]
[null,"-delta_h -2.297 kcal"]
[null,"-analytic","-171.9065","-0.077993","2839.319","71.595"]
[null,"-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)"]
["Aragonite"]
[null,"CaCO3 = CO3-2 + Ca+2"]
[null,"-log_k","-8.336"]
[null,"-delta_h -2.589 kcal"]
[null,"-analytic","-171.9773","-0.077993","2903.293","71.595"]
[null,"-Vm 34.04"]
[]
["# begin modification stimela.dat "]
["# adding Vaterite from Aragonite according Standard Methods 2330 (2010) "]
["Vaterite"]
[null,"CaCO3 = CO3-2 + Ca+2"]
[null,"log_k","   -8.336  # overruled by -analytic"]
[null,"delta_h -2.589 kcal  # overruled by -analytic"]
[null,"-analytic       -172.1295     -0.077993      3074.688      71.595"]
[null,"-Vm 39.41 cm3/mol # MW (100.09 g/mol) / rho (2.54 g/cm3)"]
["# end modification stimela.dat"]
[]
["Dolomite"]
[null,"CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2"]
[null,"-log_k","-17.09"]
[null,"-delta_h  -9.436 kcal"]
[null,"-Vm 64.5"]
["Siderite"]
[null,"FeCO3 = Fe+2 + CO3-2"]
[null,"-log_k","-10.89"]
[null,"-delta_h  -2.480 kcal"]
[null,"-Vm 29.2"]
["Rhodochrosite"]
[null,"MnCO3 = Mn+2 + CO3-2"]
[null,"-log_k","-11.13"]
[null,"-delta_h  -1.430 kcal"]
[null,"-Vm 31.1"]
["Strontianite"]
[null,"SrCO3 = Sr+2 + CO3-2"]
[null,"-log_k","-9.271"]
[null,"-delta_h -0.400 kcal"]
[null,"-analytic","155.0305","0.0","-7239.594","-56.58638"]
[null,"-Vm 39.69"]
["Witherite"]
[null,"BaCO3 = Ba+2 + CO3-2"]
[null,"-log_k","-8.562"]
[null,"-delta_h  0.703 kcal"]
[null,"-analytic","607.642","0.121098","-20011.25","-236.4948"]
[null,"-Vm 46"]
["Gypsum"]
[null,"CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O"]
[null,"-log_k","-4.58"]
[null,"-delta_h -0.109 kcal"]
["#","-analytic","68.2401","0.0","-3221.51","-25.0627"]
[null,"-analytical_expression  93.7  5.99E-03  -4e3  -35.019  # better fits the appendix data of Appelo, 2015, AG 55, 62"]
[null,"-Vm 73.9 # 172.18 / 2.33  (Vm H2O = 13.9 cm3/mol)"]
["Anhydrite"]
[null,"CaSO4 = Ca+2 + SO4-2"]
[null,"-log_k","-4.36"]
[null,"-delta_h -1.710 kcal"]
[null,"-analytic  84.90  0  -3135.12  -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323."]
[null,"-Vm 46.1 # 136.14 / 2.95"]
["Celestite"]
[null,"SrSO4 = Sr+2 + SO4-2"]
[null,"-log_k","-6.63"]
[null,"-delta_h -4.037 kcal"]
["#","-analytic","-14805.9622","-2.4660924","756968.533","5436.3588","-40553604.0"]
[null,"-analytic  -7.14 6.11e-3  75 0 0 -1.79e-5  # Howell et al., 1992, JCED 37, 464."]
[null,"-Vm 46.4"]
["Barite"]
[null,"BaSO4 = Ba+2 + SO4-2"]
[null,"-log_k","-9.97"]
[null,"-delta_h  6.35 kcal"]
[null,"-analytical_expression  -282.43  -8.972e-2  5822  113.08 # Blount 1977; Templeton, 1960"]
[null,"-Vm 52.9"]
["Hydroxyapatite"]
[null,"Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2"]
[null,"-log_k"," -3.421"]
[null,"-delta_h -36.155 kcal"]
[null,"-Vm 128.9"]
["Fluorite"]
[null,"CaF2 = Ca+2 + 2 F-"]
[null,"-log_k","-10.6"]
[null,"-delta_h   4.69 kcal"]
[null,"-analytic","66.348","0.0","-4298.2","-25.271"]
[null,"-Vm 15.7"]
["SiO2(a)"]
[null,"SiO2 + 2 H2O = H4SiO4"]
[null,"-log_k","-2.71"]
[null,"-delta_h  3.340 kcal"]
[null,"-analytic","-0.26","0.0","-731.0"]
["Chalcedony"]
[null,"SiO2 + 2 H2O = H4SiO4"]
[null,"-log_k","-3.55"]
[null,"-delta_h  4.720 kcal"]
[null,"-analytic","-0.09","0.0","-1032.0"]
[null,"-Vm 23.1"]
["Quartz"]
[null,"SiO2 + 2 H2O = H4SiO4"]
[null,"-log_k","-3.98"]
[null,"-delta_h  5.990 kcal"]
[null,"-analytic","0.41","0.0","-1309.0"]
[null,"-Vm 22.67"]
["Gibbsite"]
[null,"Al(OH)3 + 3 H+ = Al+3 + 3 H2O"]
[null,"-log_k","  8.11"]
[null,"-delta_h -22.800 kcal"]
[null,"-Vm 32.22"]
["Al(OH)3(a)"]
[null,"Al(OH)3 + 3 H+ = Al+3 + 3 H2O"]
[null,"-log_k"," 10.8"]
[null,"-delta_h -26.500 kcal"]
["Kaolinite"]
[null,"Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3"]
[null,"-log_k","  7.435"]
[null,"-delta_h -35.300 kcal"]
[null,"-Vm 99.35"]
["Albite"]
[null,"NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4"]
[null,"-log_k","-18.002"]
[null,"-delta_h 25.896 kcal"]
[null,"-Vm 101.31"]
["Anorthite"]
[null,"CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4"]
[null,"-log_k","-19.714"]
[null,"-delta_h 11.580 kcal"]
[null,"-Vm 105.05"]
["K-feldspar"]
[null,"KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4"]
[null,"-log_k","-20.573"]
[null,"-delta_h 30.820 kcal"]
[null,"-Vm 108.15"]
["K-mica"]
[null,"KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4"]
[null,"-log_k","12.703"]
[null,"-delta_h -59.376 kcal"]
["Chlorite(14A)"]
[null,"Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O"]
[null,"-log_k","68.38"]
[null,"-delta_h -151.494 kcal"]
["Ca-Montmorillonite"]
[null,"Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+"]
[null,"-log_k","-45.027"]
[null,"-delta_h 58.373 kcal"]
[null,"-Vm 156.16"]
["Talc"]
[null,"Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4"]
[null,"-log_k","21.399"]
[null,"-delta_h -46.352 kcal"]
[null,"-Vm 68.34"]
["Illite"]
[null,"K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+"]
[null,"-log_k","-40.267"]
[null,"-delta_h 54.684 kcal"]
[null,"-Vm 141.48"]
["Chrysotile"]
[null,"Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2"]
[null,"-log_k","32.2"]
[null,"-delta_h -46.800 kcal"]
[null,"-analytic","13.248","0.0","10217.1","-6.1894"]
[null,"-Vm  106.5808  # 277.11/2.60"]
["Sepiolite"]
[null,"Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4"]
[null,"-log_k","15.760"]
[null,"-delta_h -10.700 kcal"]
[null,"-Vm 143.765"]
["Sepiolite(d)"]
[null,"Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4"]
[null,"-log_k","18.66"]
["Hematite"]
[null,"Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O"]
[null,"-log_k","-4.008"]
[null,"-delta_h -30.845 kcal"]
[null,"-Vm 30.39"]
["Goethite"]
[null,"FeOOH + 3 H+ = Fe+3 + 2 H2O"]
[null,"-log_k","-1.0"]
[null,"-delta_h"," -14.48 kcal"]
[null,"-Vm 20.84"]
["Fe(OH)3(a)"]
[null,"Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O"]
[null,"-log_k","4.891"]
["Pyrite"]
[null,"FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS-"]
[null,"-log_k","-18.479"]
[null,"-delta_h 11.300 kcal"]
[null,"-Vm 23.48"]
["FeS(ppt)"]
[null,"FeS + H+ = Fe+2 + HS-"]
[null,"-log_k","-3.915"]
["Mackinawite"]
[null,"FeS + H+ = Fe+2 + HS-"]
[null,"-log_k","-4.648"]
[null,"-Vm 20.45"]
["Sulfur"]
[null,"S + 2H+ + 2e- = H2S"]
[null,"-log_k","4.882"]
[null,"-delta_h -9.5 kcal"]
["Vivianite"]
[null,"Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O"]
[null,"-log_k","-36.0"]
["Pyrolusite","# H2O added for surface calc's"]
[null,"MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O"]
[null,"-log_k","41.38"]
[null,"-delta_h -65.110 kcal"]
["Hausmannite"]
[null,"Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O"]
[null,"-log_k","61.03"]
[null,"-delta_h -100.640 kcal"]
["Manganite"]
[null,"MnOOH + 3 H+ + e- = Mn+2 + 2 H2O"]
[null,"-log_k","25.34"]
["Pyrochroite"]
[null,"Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O"]
[null,"-log_k","15.2"]
["Halite"]
[null,"NaCl  =  Cl- + Na+"]
[null,"log_k","  1.570"]
[null,"-delta_h  1.37"]
[null,"#-analytic -713.4616   -.1201241   37302.21    262.4583    -2106915."]
[null,"-Vm 27.1"]
["Sylvite"]
[null,"KCl  = K+ + Cl-"]
[null,"log_k","   0.900"]
[null,"-delta_h  8.5"]
[null,"# -analytic     3.984     0.0"," -919.55"]
[null,"Vm 37.5"]
["CO2(g)"]
[null,"CO2 = CO2"]
[null,"-log_k","-1.468"]
[null,"-delta_h -4.776 kcal"]
[null,"-analytic   10.5624  -2.3547e-2  -3972.8  0  5.8746e5  1.9194e-5"]
[null,"-T_c  304.2 # critical T, K"]
[null,"-P_c   72.86 # critical P, atm"]
[null,"-Omega 0.225 # acentric factor"]
["H2O(g)"]
[null,"H2O = H2O"]
[null,"-log_k  1.506; delta_h -44.03 kJ"]
[null,"-T_c  647.3"]
[null,"-P_c  217.60"]
[null,"-Omega 0.344"]
[null,"-analytic   -16.5066 -2.0013E-3  2710.7  3.7646  0 2.24E-6"]
[]
["# Gases from LLNL..."]
["O2(g)"]
[null,"O2 = O2"]
[null,"-log_k   -2.8983"]
[null,"-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5"]
[null,"-T_c  154.6"]
[null,"-P_c   49.80"]
[null,"-Omega 0.021"]
["H2(g)"]
[null,"H2 = H2"]
[null,"-log_k","   -3.1050"]
[null,"-delta_h -4.184  kJ"]
[null,"-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5"]
[null,"-T_c  33.2"]
[null,"-P_c   12.80"]
[null,"-Omega -0.225"]
["N2(g)"]
[null,"N2 = N2"]
[null,"-log_k",null," -3.1864"]
[null,"-analytic -58.453 1.818e-3  3199  17.909 -27460"]
[null,"-T_c  126.2"]
[null,"-P_c   33.50"]
[null,"-Omega 0.039"]
["H2S(g)"]
[null,"H2S  =  H+ + HS-"]
[null,"-log_k","   -7.9759"]
[null,"-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56"]
[null,"-T_c  373.2"]
[null,"-P_c  88.20"]
[null,"-Omega 0.1"]
["CH4(g)"]
[null,"CH4 = CH4"]
[null,"-log_k","   -2.8"]
[null,"-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C"]
[null,"-T_c  190.6"]
[null,"-P_c   45.40"]
[null,"-Omega 0.008"]
["NH3(g)"]
[null,"NH3 = NH3"]
[null,"-log_k","   1.7966"]
[null,"-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192"]
[null,"-T_c  405.6"]
[null,"-P_c   111.3"]
[null,"-Omega 0.25"]
[]
["# begin modification stimela.dat "]
["# uncommented Amm definitions "]
["Amm(g)"]
[null,"Amm = Amm"]
[null,"-log_k","   1.7966"]
[null,"-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192"]
[null,"-T_c  405.6"]
[null,"-P_c   111.3"]
[null,"-Omega 0.25"]
["# end modification stimela.dat "]
[]
["# redox-uncoupled gases"]
["Oxg(g)"]
[null,"Oxg = Oxg"]
[null,"-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5"]
[null,"-T_c  154.6 ; -P_c   49.80 ; -Omega 0.021"]
["Hdg(g)"]
[null,"Hdg = Hdg"]
[null,"-analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5"]
[null,"-T_c  33.2 ; -P_c   12.80 ; -Omega -0.225"]
["Ntg(g)"]
[null,"Ntg = Ntg"]
[null,"-analytic -58.453 1.81800e-3  3199  17.909 -27460"]
[null,"T_c  126.2 ; -P_c   33.50 ; -Omega 0.039"]
["Mtg(g)"]
[null,"Mtg = Mtg"]
[null,"-log_k -2.8"]
[null,"-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C"]
[null,"-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008"]
["H2Sg(g)"]
[null,"H2Sg  =  H+ + HSg-"]
[null,"-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56"]
[null,"-T_c  373.2 ; -P_c  88.20 ; -Omega 0.1"]
[]
["# begin modification stimela.dat "]
["# uniform notation of elements in redox-uncoupled gases"]
["[N-3]H3(g)"]
[null,"[N-3]H3 = [N-3]H3"]
[null,"-log_k","   1.7966"]
[null,"-analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192"]
[null,"-T_c  405.6"]
[null,"-P_c   111.3"]
[null,"-Omega 0.25"]
["[C-4]H4(g)"]
[null,"[C-4]H4 = [C-4]H4"]
[null,"-analytic -24.027 4.7146e-3 3.7227e2 6.4264 2.3362e5"]
[null,"-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008"]
["H2[S-2](g)"]
[null,"H2[S-2]  =  H+ + H[S-2]-"]
[null,"-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56"]
[null,"-T_c  373.2 ; -P_c  88.20 ; -Omega 0.1"]
["# end modification stimela.dat"]
[]
[]
["Melanterite"]
[null,"FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2"]
[null,"-log_k","-2.209"]
[null,"-delta_h 4.910 kcal"]
[null,"-analytic","1.447","-0.004153","0.0","0.0","-214949.0"]
["Alunite"]
[null,"KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O"]
[null,"-log_k","-1.4"]
[null,"-delta_h -50.250 kcal"]
["Jarosite-K"]
[null,"KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2"]
[null,"-log_k","-9.21"]
[null,"-delta_h -31.280 kcal"]
["Zn(OH)2(e)"]
[null,"Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O"]
[null,"-log_k","11.5"]
["Smithsonite"]
[null,"ZnCO3 = Zn+2 + CO3-2"]
[null,"-log_k","-10.0"]
[null,"-delta_h -4.36 kcal"]
["Sphalerite"]
[null,"ZnS + H+ = Zn+2 + HS-"]
[null,"-log_k","-11.618"]
[null,"-delta_h 8.250 kcal"]
["Willemite","289"]
[null,"Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4"]
[null,"-log_k","15.33"]
[null,"-delta_h -33.37 kcal"]
["Cd(OH)2"]
[null,"Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O"]
[null,"-log_k","13.65"]
["Otavite","315"]
[null,"CdCO3 = Cd+2 + CO3-2"]
[null,"-log_k","-12.1"]
[null,"-delta_h -0.019 kcal"]
["CdSiO3","328"]
[null,"CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4"]
[null,"-log_k","9.06"]
[null,"-delta_h -16.63 kcal"]
["CdSO4","329"]
[null,"CdSO4 = Cd+2 + SO4-2"]
[null,"-log_k","-0.1"]
[null,"-delta_h -14.74 kcal"]
["Cerussite","365"]
[null,"PbCO3 = Pb+2 + CO3-2"]
[null,"-log_k","-13.13"]
[null,"-delta_h 4.86 kcal"]
["Anglesite","384"]
[null,"PbSO4 = Pb+2 + SO4-2"]
[null,"-log_k","-7.79"]
[null,"-delta_h 2.15 kcal"]
["Pb(OH)2","389"]
[null,"Pb(OH)2 + 2H+ = Pb+2 + 2H2O"]
[null,"-log_k","8.15"]
[null,"-delta_h -13.99 kcal"]
[]
["EXCHANGE_MASTER_SPECIES"]
[null,"X","X-"]
["EXCHANGE_SPECIES"]
[null,"X- = X-"]
[null,"-log_k","0.0"]
[]
[null,"Na+ + X- = NaX"]
[null,"-log_k","0.0"]
[null,"-gamma","4.08 0.082"]
[]
[null,"K+ + X- = KX"]
[null,"-log_k","0.7"]
[null,"-gamma","3.5","0.015"]
[null,"-delta_h  -4.3",null,"# Jardine & Sparks, 1984"]
[]
[null,"Li+ + X- = LiX"]
[null,"-log_k","-0.08"]
[null,"-gamma","6.0","0"]
[null,"-delta_h  1.4",null,"# Merriam & Thomas, 1956"]
[]
["# !!!!!"]
["#","H+ + X- = HX"]
["#","-log_k","1.0"]
["#","-gamma","9.0","0"]
[]
[null,"NH4+ + X- = NH4X"]
[null,"-log_k","0.6"]
[null,"-gamma","2.5","0"]
[null,"-delta_h  -2.4",null,"# Laudelout et al., 1968"]
[]
["# begin modification stimela.dat "]
["# uncommented Amm definitions "]
[null,"AmmH+ + X- = AmmHX"]
[null,"-log_k","0.6"]
[null,"-gamma","2.5","0"]
[null,"-delta_h  -2.4",null,"# Laudelout et al., 1968"]
["# definition [N-3]H4X "]
[null,"[N-3]H4+ + X- = [N-3]H4X"]
[null,"-log_k","0.6"]
[null,"-gamma","2.5","0.0"]
[null,"-delta_h  -2.4",null,"# Laudelout et al., 1968"]
["# end modification stimela.dat"]
[]
[]
[null,"Ca+2 + 2X- = CaX2"]
[null,"-log_k","0.8"]
[null,"-gamma","5.0","0.165"]
[null,"-delta_h  7.2    # Van Bladel & Gheyl, 1980"]
[]
[null,"Mg+2 + 2X- = MgX2"]
[null,"-log_k","0.6"]
[null,"-gamma","5.5","0.2"]
[null,"-delta_h  7.4",null,"# Laudelout et al., 1968"]
[]
[null,"Sr+2 + 2X- = SrX2"]
[null,"-log_k","0.91"]
[null,"-gamma","5.26","0.121"]
[null,"-delta_h  5.5",null,"# Laudelout et al., 1968"]
[]
[null,"Ba+2 + 2X- = BaX2"]
[null,"-log_k","0.91"]
[null,"-gamma","4.0  0.153"]
[null,"-delta_h  4.5",null,"# Laudelout et al., 1968"]
[]
[null,"Mn+2 + 2X- = MnX2"]
[null,"-log_k","0.52"]
[null,"-gamma","6.0","0"]
[]
[null,"Fe+2 + 2X- = FeX2"]
[null,"-log_k","0.44"]
[null,"-gamma","6.0","0"]
[]
[null,"Cu+2 + 2X- = CuX2"]
[null,"-log_k","0.6"]
[null,"-gamma","6.0","0"]
[]
[null,"Zn+2 + 2X- = ZnX2"]
[null,"-log_k","0.8"]
[null,"-gamma","5.0","0"]
[]
[null,"Cd+2 + 2X- = CdX2"]
[null,"-log_k","0.8"]
[null,"-gamma 0.0  0"]
[]
[null,"Pb+2 + 2X- = PbX2"]
[null,"-log_k","1.05"]
[null,"-gamma 0.0  0"]
[]
[null,"Al+3 + 3X- = AlX3"]
[null,"-log_k","0.41"]
[null,"-gamma","9.0","0"]
[]
[null,"AlOH+2 + 2X- = AlOHX2"]
[null,"-log_k","0.89"]
[null,"-gamma","0.0","0"]
[]
["SURFACE_MASTER_SPECIES"]
[null,"Hfo_s","Hfo_sOH"]
[null,"Hfo_w","Hfo_wOH"]
["SURFACE_SPECIES"]
["# All surface data from"]
["# Dzombak and Morel, 1990"]
["#"]
["#"]
["# Acid-base data from table 5.7"]
["#"]
["# strong binding site--Hfo_s,"]
[]
[null,"Hfo_sOH = Hfo_sOH"]
[null,"-log_k","0"]
[]
[null,"Hfo_sOH","+ H+ = Hfo_sOH2+"]
[null,"-log_k","7.29","# = pKa1,int"]
[]
[null,"Hfo_sOH = Hfo_sO- + H+"]
[null,"-log_k","-8.93","# = -pKa2,int"]
[]
["# weak binding site--Hfo_w"]
[]
[null,"Hfo_wOH = Hfo_wOH"]
[null,"-log_k","0"]
[]
[null,"Hfo_wOH","+ H+ = Hfo_wOH2+"]
[null,"-log_k","7.29","# = pKa1,int"]
[]
[null,"Hfo_wOH = Hfo_wO- + H+"]
[null,"-log_k","-8.93","# = -pKa2,int"]
["###############################################"]
["# CATIONS #"]
["###############################################"]
["#"]
["# Cations from table 10.1 or 10.5"]
["#"]
["# Calcium"]
[null,"Hfo_sOH + Ca+2 = Hfo_sOHCa+2"]
[null,"-log_k","4.97"]
[]
[null,"Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+"]
[null,"-log_k -5.85"]
["# Strontium"]
[null,"Hfo_sOH + Sr+2 = Hfo_sOHSr+2"]
[null,"-log_k","5.01"]
[]
[null,"Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+"]
[null,"-log_k -6.58"]
[]
[null,"Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+"]
[null,"-log_k -17.6"]
["# Barium"]
[null,"Hfo_sOH + Ba+2 = Hfo_sOHBa+2"]
[null,"-log_k","5.46"]
[]
[null,"Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+"]
[null,"-log_k","-7.2","# table 10.5"]
["#"]
["# Cations from table 10.2"]
["#"]
["# Cadmium"]
[null,"Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+"]
[null,"-log_k","0.47"]
[]
[null,"Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+"]
[null,"-log_k","-2.91"]
["# Zinc"]
[null,"Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+"]
[null,"-log_k","0.99"]
[]
[null,"Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+"]
[null,"-log_k","-1.99"]
["# Copper"]
[null,"Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+"]
[null,"-log_k","2.89"]
[]
[null,"Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+"]
[null,"-log_k","0.6","# table 10.5"]
["# Lead"]
[null,"Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+"]
[null,"-log_k","4.65"]
[]
[null,"Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+"]
[null,"-log_k","0.3","# table 10.5"]
["#"]
["# Derived constants table 10.5"]
["#"]
["# Magnesium"]
[null,"Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+"]
[null,"-log_k -4.6"]
["# Manganese"]
[null,"Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+"]
[null,"-log_k","-0.4","# table 10.5"]
[]
[null,"Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+"]
[null,"-log_k -3.5",null,"# table 10.5"]
["# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096"]
[null,"Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+"]
[null,"-log_k","-0.95"]
["# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M"]
[null,"Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+"]
[null,"-log_k -2.98"]
[]
[null,"Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+"]
[null,"-log_k -11.55"]
["###############################################"]
["# ANIONS #"]
["###############################################"]
["#"]
["# Anions from table 10.6"]
["#"]
["# Phosphate"]
[null,"Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O"]
[null,"-log_k","31.29"]
[]
[null,"Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O"]
[null,"-log_k","25.39"]
[]
[null,"Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O"]
[null,"-log_k","17.72"]
["#"]
["# Anions from table 10.7"]
["#"]
["# Borate"]
[null,"Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O"]
[null,"-log_k","0.62"]
["#"]
["# Anions from table 10.8"]
["#"]
["# Sulfate"]
[null,"Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O"]
[null,"-log_k","7.78"]
[]
[null,"Hfo_wOH + SO4-2 = Hfo_wOHSO4-2"]
[null,"-log_k","0.79"]
["#"]
["# Derived constants table 10.10"]
["#"]
[null,"Hfo_wOH + F- + H+ = Hfo_wF + H2O"]
[null,"-log_k","8.7"]
[]
[null,"Hfo_wOH + F- = Hfo_wOHF-"]
[null,"-log_k","1.6"]
["#"]
["# Carbonate: Van Geen et al., 1994 reoptimized for D&M model"]
["#"]
[null,"Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O"]
[null,"-log_k","12.56"]
[]
[null,"Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O"]
[null,"-log_k","20.62"]
["#"]
["# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422."]
["#"]
[null,"Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O        ; log_K   4.28 "]
[null,"Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O  ; log_K  -3.22 "]
[null,"Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69"]
[]
["RATES"]
[]
["###########"]
["#Quartz"]
["###########"]
["#"]
["#######"]
["# Example of quartz kinetic rates block:"]
["#","KINETICS"]
["#","Quartz"]
["#",null,"-m0  158.8",null,"    # 90 % Qu"]
["#",null,"-parms 0.146  1.5"]
["#",null,"-step 3.1536e8 in 10"]
["#",null,"-tol 1e-12"]
[]
["Quartz"]
["  -start"]
["1  REM  Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683"]
["2  REM  k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol"]
["3  REM  sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259)"]
["4  REM  PARM(1) = Specific area of Quartz, m^2/mol Quartz"]
["5  REM  PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35"]
[]
["10 dif_temp = 1/TK - 1/298"]
["20 pk_w = 13.7 + 4700.4 * dif_temp"]
["40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 -  SR(\"Quartz\"))"]
["#",null,null," Integrate..."]
["50 SAVE moles * TIME"]
["  -end"]
[]
["###########"]
["#K-feldspar"]
["###########"]
["#"]
["# Sverdrup and Warfvinge, 1995, Estimating field weathering rates"]
["# using laboratory kinetics: Reviews in mineralogy and geochemistry,"]
["# vol. 31, p. 485-541."]
["#"]
["# As described in:"]
["# Appelo and Postma, 2005, Geochemistry, groundwater"]
["# and pollution, 2nd Edition: A.A. Balkema Publishers,"]
["# p. 162-163 and 395-399."]
["#"]
["# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.5 mm)"]
["# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L"]
["# GFW Kspar 0.278 kg/mol"]
["#"]
["# Moles of Kspar per liter pore space calculation:"]
["#   Mass of rock per liter pore space = 0.7*2.6/0.3       = 6.07     kg rock/L pore space"]
["#   Mass of Kspar per liter pore space 6.07x0.1           = 0.607    kg Kspar/L pore space"]
["#   Moles of Kspar per liter pore space 0.607/0.278       = 2.18     mol Kspar/L pore space"]
["#"]
["# Specific area calculation:"]
["#   Volume of sphere 4/3 x pi x r^3                       = 5.24e-13 m^3 Kspar/sphere"]
["#   Mass of sphere 2600 x 5.24e-13                        = 1.36e-9  kg Kspar/sphere"]
["#   Moles of Kspar in sphere 1.36e-9/0.278                = 4.90e-9  mol Kspar/sphere"]
["#   Surface area of one sphere 4 x pi x r^2               = 3.14e-8  m^2/sphere"]
["#   Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar"]
["#"]
["#"]
["# Example of KINETICS data block for K-feldspar rate:"]
["#       KINETICS 1"]
["#       K-feldspar"]
["#               -m0 2.18            # 10% Kspar, 0.1 mm cubes"]
["#               -m  2.18            # Moles per L pore space"]
["#               -parms 6.41  0.1    # m^2/mol Kspar, fraction adjusts lab rate to field rate"]
["#               -time 1.5 year in 40"]
[]
["K-feldspar"]
[" -start"]
["1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1"]
["2   REM PARM(1) = Specific area of Kspar m^2/mol Kspar"]
["3   REM PARM(2) = Adjusts lab rate to field rate"]
["4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)"]
["5   REM K-Feldspar parameters"]
["10  DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3"]
["20  RESTORE 10"]
["30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH"]
["40  DATA 3500, 2000, 2500, 2000"]
["50  RESTORE 40"]
["60  READ e_H, e_H2O, e_OH, e_CO2"]
["70  pk_CO2 = 13"]
["80  n_CO2 = 0.6"]
["100 REM Generic rate follows"]
["110 dif_temp = 1/TK - 1/281"]
["120 BC       = ACT(\"Na+\") + ACT(\"K+\") + ACT(\"Mg+2\") + ACT(\"Ca+2\")"]
["130 REM rate by H+"]
["140 pk_H     = pk_H + e_H * dif_temp"]
["150 rate_H   = 10^-pk_H * ACT(\"H+\")^n_H / ((1 + ACT(\"Al+3\") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)"]
["160 REM rate by hydrolysis"]
["170 pk_H2O   = pk_H2O + e_H2O * dif_temp"]
["180 rate_H2O = 10^-pk_H2O / ((1 + ACT(\"Al+3\") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)"]
["190 REM rate by OH-"]
["200 pk_OH    = pk_OH + e_OH * dif_temp"]
["210 rate_OH  = 10^-pk_OH * ACT(\"OH-\")^o_OH"]
["220 REM rate by CO2"]
["230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp"]
["240 rate_CO2 = 10^-pk_CO2 * (SR(\"CO2(g)\"))^n_CO2"]
["250 rate     = rate_H + rate_H2O + rate_OH + rate_CO2"]
["260 area     = PARM(1) * M0 *(M/M0)^0.67"]
["270 rate     = PARM(2) * area * rate * (1-SR(\"K-feldspar\"))"]
["280 moles    = rate * TIME"]
["290 SAVE moles"]
[" -end"]
[]
[]
["###########"]
["#Albite"]
["###########"]
["#"]
["# Sverdrup and Warfvinge, 1995, Estimating field weathering rates"]
["# using laboratory kinetics: Reviews in mineralogy and geochemistry,"]
["# vol. 31, p. 485-541."]
["#"]
["# As described in:"]
["# Appelo and Postma, 2005, Geochemistry, groundwater"]
["# and pollution, 2nd Edition: A.A. Balkema Publishers,"]
["# p. 162-163 and 395-399."]
["#"]
["# Example of KINETICS data block for Albite rate:"]
["#       KINETICS 1"]
["#       Albite"]
["#               -m0 0.46            # 2% Albite, 0.1 mm cubes"]
["#               -m  0.46            # Moles per L pore space"]
["#               -parms 6.04  0.1    # m^2/mol Albite, fraction adjusts lab rate to field rate"]
["#               -time 1.5 year in 40"]
["#"]
["# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.5 mm)"]
["# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L"]
["# GFW Albite 0.262 kg/mol"]
["#"]
["# Moles of Albite per liter pore space calculation:"]
["#   Mass of rock per liter pore space = 0.7*2.6/0.3       = 6.07     kg rock/L pore space"]
["#   Mass of Albite per liter pore space 6.07x0.02         = 0.121    kg Albite/L pore space"]
["#   Moles of Albite per liter pore space 0.607/0.262      = 0.46     mol Albite/L pore space"]
["#"]
["# Specific area calculation:"]
["#   Volume of sphere 4/3 x pi x r^3                       = 5.24e-13 m^3 Albite/sphere"]
["#   Mass of sphere 2600 x 5.24e-13                        = 1.36e-9  kg Albite/sphere"]
["#   Moles of Albite in sphere 1.36e-9/0.278               = 5.20e-9  mol Albite/sphere"]
["#   Surface area of one sphere 4 x pi x r^2               = 3.14e-8  m^2/sphere"]
["#   Specific area of Albite in sphere 3.14e-8/4.90e-9     = 6.04 m^2/mol Albite"]
[]
["Albite"]
[" -start"]
["1   REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1"]
["2   REM PARM(1) = Specific area of Albite m^2/mol Albite"]
["3   REM PARM(2) = Adjusts lab rate to field rate"]
["4   REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)"]
["5   REM Albite parameters"]
["10  DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3"]
["20  RESTORE 10"]
["30  READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH"]
["40  DATA 3500, 2000, 2500, 2000"]
["50  RESTORE 40"]
["60  READ e_H, e_H2O, e_OH, e_CO2"]
["70  pk_CO2 = 13"]
["80  n_CO2 = 0.6"]
["100 REM Generic rate follows"]
["110 dif_temp = 1/TK - 1/281"]
["120 BC       = ACT(\"Na+\") + ACT(\"K+\") + ACT(\"Mg+2\") + ACT(\"Ca+2\")"]
["130 REM rate by H+"]
["140 pk_H     = pk_H + e_H * dif_temp"]
["150 rate_H   = 10^-pk_H * ACT(\"H+\")^n_H / ((1 + ACT(\"Al+3\") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC)"]
["160 REM rate by hydrolysis"]
["170 pk_H2O   = pk_H2O + e_H2O * dif_temp"]
["180 rate_H2O = 10^-pk_H2O / ((1 + ACT(\"Al+3\") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC)"]
["190 REM rate by OH-"]
["200 pk_OH    = pk_OH + e_OH * dif_temp"]
["210 rate_OH  = 10^-pk_OH * ACT(\"OH-\")^o_OH"]
["220 REM rate by CO2"]
["230 pk_CO2   = pk_CO2 + e_CO2 * dif_temp"]
["240 rate_CO2 = 10^-pk_CO2 * (SR(\"CO2(g)\"))^n_CO2"]
["250 rate     = rate_H + rate_H2O + rate_OH + rate_CO2"]
["260 area     = PARM(1) * M0 *(M/M0)^0.67"]
["270 rate     = PARM(2) * area * rate * (1-SR(\"Albite\"))"]
["280 moles    = rate * TIME"]
["290 SAVE moles"]
[" -end"]
[]
["########"]
["#Calcite"]
["########"]
["# Example of KINETICS data block for calcite rate,"]
["#   in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257."]
["# KINETICS 1"]
["# Calcite"]
["# -tol   1e-8"]
["# -m0    3.e-3"]
["# -m     3.e-3"]
["# -parms 1.67e5   0.6  # cm^2/mol calcite, exp factor"]
["# -time  1 day"]
[]
["Calcite"]
["   -start"]
["1   REM   PARM(1) = specific surface area of calcite, cm^2/mol calcite"]
["2   REM   PARM(2) = exponent for M/M0"]
[]
["10  si_cc = SI(\"Calcite\")"]
["20  IF (M <= 0  and si_cc < 0) THEN GOTO 200"]
["30  k1 = 10^(0.198 - 444.0 / TK )"]
["40  k2 = 10^(2.84 - 2177.0 /TK )"]
["50  IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK)"]
["60  IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK )"]
["80  IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M"]
["110 rate = area * (k1 * ACT(\"H+\") + k2 * ACT(\"CO2\") + k3 * ACT(\"H2O\"))"]
["120 rate = rate * (1 - 10^(2/3*si_cc))"]
["130 moles = rate * 0.001 * TIME # convert from mmol to mol"]
["200 SAVE moles"]
["   -end"]
[]
["#######"]
["#Pyrite"]
["#######"]
["#"]
["# Williamson, M.A. and Rimstidt, J.D., 1994,"]
["# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454,"]
["# rate equation is mol m^-2 s^-1."]
["#"]
["# Example of KINETICS data block for pyrite rate:"]
["#       KINETICS 1"]
["#       Pyrite"]
["#               -tol    1e-8"]
["#               -m0     5.e-4"]
["#               -m      5.e-4"]
["#               -parms  0.3     0.67     .5      -0.11"]
["#               -time 1 day in 10"]
["Pyrite"]
["  -start"]
["1   REM        Williamson and Rimstidt, 1994"]
["2   REM        PARM(1) = log10(specific area), log10(m^2 per mole pyrite)"]
["3   REM        PARM(2) = exp for (M/M0)"]
["4   REM        PARM(3) = exp for O2"]
["5   REM        PARM(4) = exp for H+"]
[]
["10  REM Dissolution in presence of DO"]
["20  if (M <= 0) THEN GOTO 200"]
["30  if (SI(\"Pyrite\") >= 0) THEN GOTO 200"]
["40  log_rate = -8.19 + PARM(3)*LM(\"O2\") + PARM(4)*LM(\"H+\")"]
["50  log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0)"]
["60  moles = 10^(log_area + log_rate) * TIME"]
["200 SAVE moles"]
["  -end"]
[]
["##########"]
["#Organic_C"]
["##########"]
["#"]
["# Example of KINETICS data block for SOC (sediment organic carbon):"]
["#       KINETICS 1"]
["#       Organic_C"]
["#               -formula C"]
["#               -tol    1e-8"]
["#               -m      5e-3   # SOC in mol"]
["#               -time 30 year in 15"]
["Organic_C"]
[" -start"]
["1   REM      Additive Monod kinetics for SOC (sediment organic carbon)"]
["2   REM      Electron acceptors: O2, NO3, and SO4"]
[]
["10  if (M <= 0) THEN GOTO 200"]
["20  mO2   = MOL(\"O2\")"]
["30  mNO3  = TOT(\"N(5)\")"]
["40  mSO4  = TOT(\"S(6)\")"]
["50  k_O2  = 1.57e-9    # 1/sec"]
["60  k_NO3 = 1.67e-11   # 1/sec"]
["70  k_SO4 = 1.e-13     # 1/sec"]
["80  rate  = k_O2 * mO2/(2.94e-4 + mO2)"]
["90  rate  = rate + k_NO3 * mNO3/(1.55e-4 + mNO3)"]
["100 rate  = rate + k_SO4 * mSO4/(1.e-4 + mSO4)"]
["110 moles = rate * M * (M/M0) * TIME"]
["200 SAVE moles"]
[" -end"]
[]
["###########"]
["#Pyrolusite"]
["###########"]
["#"]
["# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247."]
["# Rate equation given as mol L^-1 s^-1"]
["#"]
["# Example of KINETICS data block for Pyrolusite"]
["#       KINETICS 1-12"]
["#       Pyrolusite"]
["#               -tol    1.e-7"]
["#               -m0     0.1"]
["#               -m      0.1"]
["#               -time 0.5 day in 10"]
["Pyrolusite"]
["  -start"]
["10  if (M <= 0) THEN GOTO 200"]
["20  sr_pl = SR(\"Pyrolusite\")"]
["30  if (sr_pl > 1) THEN GOTO 100"]
["40  REM sr_pl <= 1, undersaturated"]
["50  Fe_t = TOT(\"Fe(2)\")"]
["60  if Fe_t < 1e-8 then goto 200"]
["70  moles = 6.98e-5 * Fe_t  * (M/M0)^0.67 * TIME * (1 - sr_pl)"]
["80  GOTO 200"]
["100 REM sr_pl > 1, supersaturated"]
["110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME"]
["200 SAVE moles * SOLN_VOL"]
["  -end"]
["END"]
[]
["# For the reaction aA + bB = cC + dD,"]
["#   with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B),"]
["# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT)."]
["#   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin."]
["# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS."]
["#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are"]
["#    hard-coded in calc_PR():"]
["#    kij    CH4    CO2    H2S    N2"]
["#    H2O    0.49   0.19   0.19   0.49"]
["# ============================================================================================="]
["# The molar volumes of solids are entered with"]
["#                         -Vm vm cm3/mol"]
["#    vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted."]
["# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from"]
["#   Deer, Howie and Zussman, The rock-forming minerals, Longman."]
["#                           --------------------"]
["# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich-"]
["#   type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with "]
["#                        -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4"]
["# The volume (cm3/mol) is"]
["#    Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb)  + a3 / (T - 228) +"]
["#                            a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn)"]
["#                   + z^2 / 2 * Av * f(I^0.5)"]
["#                   + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4"]
["#   Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899)."]
["#   41.84 transforms cal/bar/mol into cm3/mol."]
["#   pb is pressure in bar."]
["#   W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation."]
["#   W is fitted on measured solution densities."]
["#   z is charge of the solute species."]
["#   Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic)."]
["#   a0 is the ion-size parameter in the extended Debye-Hückel equation:"]
["#     f(I^0.5) = I^0.5) / (1 + a0 * DH_B * I^0.5),"]
["#     a0 = -gamma x for cations, = 0 for anions."]
["# For details, consult ref. 1."]
["#"]
["# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. "]
["# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725."]
["# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113."]
["#"]
["# ============================================================================================="]
["# It remains the responsibility of the user to check the calculated results, for example with"]
["#   measured solubilities as a function of (P, T)."]

{"sheet":"phreeqc.out","index":3,"n_rows":242,"n_cols":15,"rows_kept":242,"cut":false,"hidden":false,"merged":[]}
["------------------------------------"]
["Reading input data for simulation 1."]
["------------------------------------"]
[]
[null,"SOLUTION_MASTER_SPECIES",null,null,null,"# insert modifications and/or additonal data"]
[null,"SOLUTION_SPECIES",null,null,null,"# insert modifications and/or additonal data"]
[null,"PHASES",null,null,null,"# insert modifications and/or additonal data"]
[null,"EXCHANGE_MASTER_SPECIES",null,null,null,"# insert modifications and/or additonal data"]
[null,"EXCHANGE_SPECIES",null,null,null,"# insert modifications and/or additonal data"]
[null,"SURFACE_MASTER_SPECIES",null,null,null,"# insert modifications and/or additonal data"]
[null,"SURFACE_SPECIES",null,null,null,"# insert modifications and/or additonal data"]
[null,"RATES",null,null,null,"# insert modifications and/or additonal data"]
[null,"PRINT "]
[null,null,"alkalinity",null,null,"true     ",null,null,null,null,null,null,null,null,"# prints species that contribute to alkalinity. Default: false "]
[null,"SELECTED_OUTPUT",null,null,null,null,null,null,null,null,null,null,null,null,"# SELECTED_OUTPUT 1"]
[null,null,"reset",null,null,"false    ",null,null,null,null,null,null,null,null,"# overwrites the default true values"]
[null,null,"high_precision",null,null,"true",null,null,null,null,null,null,null,null,"# extra numerical precision in this selected output (12 decimal places, default is 3 or 4)."]
[null,null,"simulation",null,null,"true     ",null,null,null,null,null,null,null,null,"# prints simulation number"]
[null,null,"state",null,null,"true     ",null,null,null,null,null,null,null,null,"# prints the type of calculation performed"]
[null,null,"solution",null,null,"true  ",null,null,null,null,null,null,null,null,"# prints solution number"]
[null,null,"step",null,null,"true  ",null,null,null,null,null,null,null,null,"# prints reaction step number for batch-reaction "]
[null,null,"ph",null,null,"true  ",null,null,null,null,null,null,null,null,"# prints pH"]
[null,null,"pe",null,null,"true  ",null,null,null,null,null,null,null,null,"# prints pe"]
[null,null,"temperature",null,null,"true  ",null,null,null,null,null,null,null,null,"# prints temperature (Celsius). "]
[null,null,"alkalinity",null,null,"true  ",null,null,null,null,null,null,null,null,"# prints alkalinity (eq/kgw) "]
[null,null,"totals",null,null,"Ca Mg Na K Fe Mn [N-3] Al              ",null,null,null,null,null,null,null,null,"# element total concentration (mol/kgw) (name from 1st column under X_MASTER_SPECIES)"]
[null,null,"totals",null,null,"C Cl S [N+3] N(5) P F Si"]
[null,null,"molalities",null,null,"O2 Oxg CO2 HCO3- CO3-2 Ca+2 CaHCO3+ CaCO3 Mg+2 MgHCO3+ MgCO3 ",null,null,null,null,null,null,null,null,"# species concentration (mol/kgw) (name follows =-sign under SPECIES)"]
[null,null,"molalities",null,null,"CaSO4 MgSO4 SO4-2 PO4-3 HPO4-2 H2PO4- H+ OH- "]
[null,null,"saturation_indices",null,null,"Calcite Aragonite  Gypsum  Anhydrite  Dolomite Hydroxyapatite  ",null,null,null,null,null,null,null,null,"# SI-values for PHASES"]
[null,null,"saturation_indices",null,null,"O2(g) Ntg(g) CO2(g) H2O(g) Oxg(g)"]
[null,"USER_PUNCH",null,null,null,null,null,null,null,null,null,null,null,null,"# USER_PUNCH 1"]
[null,null,"headings",null,"rho(kg/L) kgw vol(L) kgw/L TDS(mg/L) Charge_Err% Charge_Bal Cation Anion Ion_Str EC(mS/m) EC25(mS/m) pO2 pNtg pCO2 pH2O CCPP Desc Title"]
[null,null,"start"]
[null,null,null,"10","PUNCH RHO",null,null,null,null,null,null,null,null,null,"# Density in kg/L"]
[null,null,null,"20","PUNCH TOT(\"water\")",null,null,null,null,null,null,null,null,null,"# Mass of water in kg"]
[null,null,null,"30","PUNCH SOLN_VOL",null,null,null,null,null,null,null,null,null,"# Volume of solution in L"]
[null,null,null,"40","PUNCH TOT(\"water\")/SOLN_VOL",null,null,null,null,null,null,null,null,null,"# Molality to molarity factor in kgw/L"]
[null,null,null,"50","PUNCH (RHO*SOLN_VOL - TOT(\"water\"))/SOLN_VOL*1e6",null,null,null,null,null,null,null,null,null,"# TDS in mg/L  = (kg solution - kg water)/L solution * 1000000"]
[null,null,null,"60","PUNCH PERCENT_ERROR",null,null,null,null,null,null,null,null,null,"# Error in %"]
[null,null,null,"70","PUNCH CHARGE_BALANCE ",null,null,null,null,null,null,null,null,null,"# equal to TOTMOLE(\"charge\")"]
[null,null,null,"80","Anion = ( TOT(\"charge\")/(PERCENT_ERROR/100) - TOT(\"charge\") ) /2",null,null,null,null,null,null,null,null,null,"# Calculate Anion concentration from Charge Balance (=Cat-An) and Error (=(Cat-An)/(Cat+An)) "]
[null,null,null,"90","PUNCH ( Anion + TOT(\"charge\") ) ",null,null,null,null,null,null,null,null,null,"# Cation concentration from TOT(\"Charge\") and \"Anion\" in eq/kgw"]
[null,null,null,"100","PUNCH Anion ",null,null,null,null,null,null,null,null,null,"# Anion concentration in eq/kgw"]
[null,null,null,"110","PUNCH MU",null,null,null,null,null,null,null,null,null,"# Ionic strength in mol/kgw"]
[null,null,null,"120","PUNCH SC/10",null,null,null,null,null,null,null,null,null,"# Elect. Conductivity in mS/m"]
[null,null,null,"130","PUNCH SC/10*1.116*(1-0.962144+0.962144*(-0.198058+EXP(-1.992186+231.17628/(TC+86.39123)))^0.965078)",null,null,null,null,null,null,null,null,null,"# Elect. Conductivity (25C) in mS/m (ISO 7888)"]
[null,null,null,"140","PUNCH PR_P(\"O2(g)\") PR_P(\"Ntg(g)\") PR_P(\"CO2(g)\") PR_P(\"H2O(g)\")",null,null,null,null,null,null,null,null,null,"# Pressure (atm) of gas components in a Peng-Robinson GAS_PHASE"]
[null,null,null,"150","PUNCH EQUI_DELTA(\"Calcite\")/TOT(\"water\")",null,null,null,null,null,null,null,null,null,"# CCPP in mol/kgw"]
[null,null,null,"160","PUNCH DESCRIPTION",null,null,null,null,null,null,null,null,null,"# Description associated with current solution or current mixture"]
[null,null,null,"170","PUNCH TITLE",null,null,null,null,null,null,null,null,null,"# Value of the last TITLE keyword definition "]
[null,null,"end"]
[null,"TITLE","TDS example"]
[null,"SOLUTION 1 ",null,"For TDS"]
[null,null,"units",null,"mg/L"]
[null,null,"density",null,"1","calculate",null,"# calculated density (kg/L)"]
[null,null,"Na",null,"23"]
[null,null,"Cl",null,"35.5"]
[null,"USER_PRINT"]
[null,null,"start"]
[null,null,"10","PRINT \"Dissolved solids, mg/L:   \", (RHO*SOLN_VOL - TOT(\"water\"))/SOLN_VOL*1e6"]
[null,null,"20","s = SYS(\"aq\", count, spec$, type$, moles)"]
[null,null,"30","for i = 1 to count"]
[null,null,"40","sum = sum + moles(i)*GFW(spec$(i))"]
[null,null,"50","next i"]
[null,null,"60","tds = sum * 1000. / TOT(\"water\")"]
[null,null,"70","PRINT \"Dissolved solids, mg/kgw: \", tds"]
[null,null,"end"]
[null,"EQUILIBRIUM_PHASES 1",null,null,null,"# dummy calculation gives final solution (electron balance with calculated pe)"]
[null,"END"]
["-----"]
["TITLE"]
["-----"]
[]
[null,"TDS example"]
[]
["-------------------------------------------"]
["Beginning of initial solution calculations."]
["-------------------------------------------"]
[]
["Initial solution 1.","For TDS"]
[]
["----------------------------------User print-----------------------------------"]
[]
["Dissolved solids, mg/L:     5.8502e+001 "]
["Dissolved solids, mg/kgw:   5.8676e+001 "]
[]
["-----------------------------Solution composition------------------------------"]
[]
[null,"Elements           Molality       Moles"]
[]
[null,"Cl               1.004e-003  1.004e-003"]
[null,"Na               1.003e-003  1.003e-003"]
[]
["----------------------------Description of solution----------------------------"]
[]
["                                       pH  =   7.000    "]
["                                       pe  =   4.000    "]
["      Specific Conductance (µS/cm,  25°C)  = 123"]
["                          Density (g/cm³)  =   0.99708 (Iterated) "]
["                               Volume (L)  =   1.00298"]
["                        Activity of water  =   1.000"]
["                 Ionic strength (mol/kgw)  =  1.004e-003"]
["                       Mass of water (kg)  =  1.000e+000"]
["                 Total alkalinity (eq/kg)  =  1.451e-009"]
["                         Temperature (°C)  =  25.00"]
["                  Electrical balance (eq)  = -9.798e-007"]
[" Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.05"]
["                               Iterations  =   3 (9 overall)"]
["                                  Total H  = 1.110186e+002"]
["                                  Total O  = 5.550930e+001"]
[]
["----------------------------Distribution of species----------------------------"]
[]
["                                               Log       Log       Log    mole V"]
["   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol"]
[]
["   OH-            1.049e-007  1.012e-007    -6.979    -6.995    -0.016     -4.11"]
["   H+             1.035e-007  1.000e-007    -6.985    -7.000    -0.015      0.00"]
["   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07"]
["Cl           1.004e-003"]
["   Cl-            1.004e-003  9.691e-004    -2.998    -3.014    -0.016     18.07"]
["H(0)         1.416e-025"]
["   H2             7.078e-026  7.079e-026   -25.150   -25.150     0.000     28.61"]
["Na           1.003e-003"]
["   Na+            1.003e-003  9.684e-004    -2.999    -3.014    -0.015     -1.48"]
["   NaOH           9.799e-021  9.802e-021   -20.009   -20.009     0.000     (0)  "]
["O(0)         0.000e+000"]
["   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40"]
[]
["--------------------------Distribution of alkalinity---------------------------"]
[]
[null,"Total alkalinity (eq/kgw)  =  1.451e-009"]
[]
[null,"Species          Alkalinity    Molality   Alk/Mol"]
[]
[null,"OH-              1.049e-007  1.049e-007      1.00"]
[null,"H+              -1.035e-007  1.035e-007     -1.00"]
[null,"NaOH             9.799e-021  9.799e-021      1.00"]
[]
["------------------------------Saturation indices-------------------------------"]
[]
["  Phase               SI** log IAP   log K(298 K,   1 atm)"]
[]
["  H2(g)           -22.05    -25.15   -3.10  H2"]
["  H2O(g)           -1.50     -0.00    1.50  H2O"]
["  Halite           -7.60     -6.03    1.57  NaCl"]
["  O2(g)           -39.19    -42.08   -2.89  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 solution 1.","For TDS"]
["Using pure phase assemblage 1."]
[]
["----------------------------------User print-----------------------------------"]
[]
["Dissolved solids, mg/L:     5.8502e+001 "]
["Dissolved solids, mg/kgw:   5.8676e+001 "]
[]
["-----------------------------Solution composition------------------------------"]
[]
[null,"Elements           Molality       Moles"]
[]
[null,"Cl               1.004e-003  1.004e-003"]
[null,"Na               1.003e-003  1.003e-003"]
[]
["----------------------------Description of solution----------------------------"]
[]
["                                       pH  =   7.000      Charge balance"]
["                                       pe  =   4.000      Adjusted to redox equilibrium"]
["      Specific Conductance (µS/cm,  25°C)  = 123"]
["                          Density (g/cm³)  =   0.99708"]
["                               Volume (L)  =   1.00298"]
["                        Activity of water  =   1.000"]
["                 Ionic strength (mol/kgw)  =  1.004e-003"]
["                       Mass of water (kg)  =  1.000e+000"]
["                 Total alkalinity (eq/kg)  =  1.451e-009"]
["                         Temperature (°C)  =  25.00"]
["                  Electrical balance (eq)  = -9.798e-007"]
[" Percent error, 100*(Cat-|An|)/(Cat+|An|)  =  -0.05"]
["                               Iterations  =   0"]
["                                  Total H  = 1.110186e+002"]
["                                  Total O  = 5.550930e+001"]
[]
["----------------------------Distribution of species----------------------------"]
[]
["                                               Log       Log       Log    mole V"]
["   Species          Molality    Activity  Molality  Activity     Gamma   cm³/mol"]
[]
["   OH-            1.049e-007  1.012e-007    -6.979    -6.995    -0.016     -4.11"]
["   H+             1.035e-007  1.000e-007    -6.985    -7.000    -0.015      0.00"]
["   H2O            5.551e+001  1.000e+000     1.744    -0.000     0.000     18.07"]
["Cl           1.004e-003"]
["   Cl-            1.004e-003  9.691e-004    -2.998    -3.014    -0.016     18.07"]
["H(0)         1.416e-025"]
["   H2             7.078e-026  7.079e-026   -25.150   -25.150     0.000     28.61"]
["Na           1.003e-003"]
["   Na+            1.003e-003  9.684e-004    -2.999    -3.014    -0.015     -1.48"]
["   NaOH           9.799e-021  9.802e-021   -20.009   -20.009     0.000     (0)  "]
["O(0)         0.000e+000"]
["   O2             0.000e+000  0.000e+000   -42.080   -42.080     0.000     30.40"]
[]
["--------------------------Distribution of alkalinity---------------------------"]
[]
[null,"Total alkalinity (eq/kgw)  =  1.451e-009"]
[]
[null,"Species          Alkalinity    Molality   Alk/Mol"]
[]
[null,"OH-              1.049e-007  1.049e-007      1.00"]
[null,"H+              -1.035e-007  1.035e-007     -1.00"]
[null,"NaOH             9.799e-021  9.799e-021      1.00"]
[]
["------------------------------Saturation indices-------------------------------"]
[]
["  Phase               SI** log IAP   log K(298 K,   1 atm)"]
[]
["  H2(g)           -22.05    -25.15   -3.10  H2"]
["  H2O(g)           -1.50     -0.00    1.50  H2O"]
["  Halite           -7.60     -6.03    1.57  NaCl"]
["  O2(g)           -39.19    -42.08   -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 2."]
["------------------------------------"]
[]
["-------------------------------"]
["End of Run after 0.927 Seconds."]
["-------------------------------"]

{"sheet":"Output","index":4,"n_rows":3,"n_cols":73,"rows_kept":3,"cut":false,"hidden":false,"merged":[]}
["sim","state","soln","step","pH","pe","temp(C)","Alk(eq/kgw)","Ca(mol/kgw)","Mg(mol/kgw)","Na(mol/kgw)","K(mol/kgw)","Fe(mol/kgw)","Mn(mol/kgw)","[N-3](mol/kgw)","Al(mol/kgw)","C(mol/kgw)","Cl(mol/kgw)","S(mol/kgw)","[N+3](mol/kgw)","N(5)(mol/kgw)","P(mol/kgw)","F(mol/kgw)","Si(mol/kgw)","m_O2(mol/kgw)","m_Oxg(mol/kgw)","m_CO2(mol/kgw)","m_HCO3-(mol/kgw)","m_CO3-2(mol/kgw)","m_Ca+2(mol/kgw)","m_CaHCO3+(mol/kgw)","m_CaCO3(mol/kgw)","m_Mg+2(mol/kgw)","m_MgHCO3+(mol/kgw)","m_MgCO3(mol/kgw)","m_CaSO4(mol/kgw)","m_MgSO4(mol/kgw)","m_SO4-2(mol/kgw)","m_PO4-3(mol/kgw)","m_HPO4-2(mol/kgw)","m_H2PO4-(mol/kgw)","m_H+(mol/kgw)","m_OH-(mol/kgw)","si_Calcite","si_Aragonite","si_Gypsum","si_Anhydrite","si_Dolomite","si_Hydroxyapatite","si_O2(g)","si_Ntg(g)","si_CO2(g)","si_H2O(g)","si_Oxg(g)","rho(kg/L)","kgw","vol(L)","kgw/L","TDS(mg/L)","Charge_Err%","Charge_Bal","Cation","Anion","Ion_Str","EC(mS/m)","EC25(mS/m)","pO2","pNtg","pCO2","pH2O","CCPP","Desc","Title"]
[1,"i_soln",1,-99,7,4,25,1.4513180461984538E-9,0,0,1.003418696241548E-3,0,0,0,0,0,0,1.0043970710051817E-3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.0346095846892876E-7,1.0491227651511742E-7,-999.99900000000002,-999.99900000000002,-999.99900000000002,-999.99900000000002,-999.99900000000002,-999.99900000000002,-39.187670759922746,-999.99900000000002,-999.99900000000002,-1.5028381459825702,-999.99900000000002,0.99708494127450986,1,1.0029824290418172,0.99702643939169855,58.501882811181034,-4.8795532978251288E-2,-9.7982608168000163E-7,1.0035221572000169E-3,1.0045019832816968E-3,1.0040120702405656E-3,12.376300494332412,12.381213791010691,0,0,0,0,0,"For TDS           "," TDS example            "]
[1,"react",1,1,7,4,25,1.4513180461984538E-9,0,0,1.0034186962415491E-3,0,0,0,0,0,0,1.0043970710051817E-3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.0346095846892876E-7,1.0491227651511742E-7,-999.99900000000002,-999.99900000000002,-999.99900000000002,-999.99900000000002,-999.99900000000002,-999.99900000000002,-39.187670759922746,-999.99900000000002,-999.99900000000002,-1.5028381459825702,-999.99900000000002,0.99708494127450842,1,1.0029824290418186,0.99702643939169722,58.501882811180955,-4.8795532978197269E-2,-9.7982608167891743E-7,1.0035221572000179E-3,1.0045019832816968E-3,1.0040120702408575E-3,12.376300494332353,12.381213791010632,0,0,0,0,0,"For TDS           "," TDS example            "]

{"sheet":"Messages","index":5,"n_rows":0,"n_cols":0,"rows_kept":0,"cut":false,"hidden":false,"merged":[]}