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Tony revisions to phreeqc_rates.dat and rate_xmpls
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David Parkhurst
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@ -1569,6 +1569,7 @@ SURFACE_SPECIES
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Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28
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Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22
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Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69
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MEAN_GAMMAS
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CaCl2 Ca+2 1 Cl- 2
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CaSO4 Ca+2 1 SO4-2 1
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@ -1894,6 +1895,7 @@ Pyrolusite
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110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
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200 SAVE moles * SOLN_VOL
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-end
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#
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# Additional definition of PHASES, RATE parameters, and RATES examples
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#
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@ -2676,98 +2678,21 @@ Sepiolite -11 5.89E-03 50.2 0.25 -13.2 8.00E-07
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Spodumene -5.38 4.90E+02 46.1 0.5 -8.95 5.40E+06 89.5 0 0 0 0
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Talc -11.1 4.42E-03 50.2 0.36 -12.9 1.56E-06 40.7 0 0 0 0
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Wollastonite -6.97 700 56 0.4 0 0 0 -7.81 200 52 0.15
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#
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# Example RATES definitions for Albite
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#
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RATES
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Albite_PK # Palandri and Kharaka, 2004
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5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
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20 rate = RATE_PK("Albite")
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30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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40 SAVE area * rate * affinity * TIME
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-end
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Albite_Svd # Sverdrup, 2019
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5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
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20 rate = RATE_SVD("Albite")
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30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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40 SAVE area * rate * affinity * TIME
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-end
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Albite_Hermanska #
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5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
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20 rate = RATE_HERMANSKA("Albite")
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30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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40 SAVE area * rate * affinity * TIME
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-end
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#
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# Example RATES definition for Calcite
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#
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Calcite_PK # Palandri and Kharaka, 2004
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5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("calcite") : if affinity < parm(1) then SAVE 0 : END
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20 rate = RATE_PK("calcite")
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30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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40 SAVE area * rate * affinity * TIME
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-end
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#
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# Example RATES definitions for Quartz
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#
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Quartz_PK # Palandri and Kharaka, 2004
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5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
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20 rate = RATE_PK("Quartz")
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30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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40 SAVE area * rate * affinity * TIME
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-end
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Quartz_Svd # Sverdrup, 2019
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5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
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20 rate = RATE_SVD("Quartz")
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30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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40 SAVE area * rate * affinity * TIME
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-end
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Quartz_Hermanska #
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5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
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20 rate = RATE_HERMANSKA("Quartz")
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30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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40 SAVE area * rate * affinity * TIME
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-end
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Quartz_Rimstidt_Barnes
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#1 rem Specific rate k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol, Rimstidt and Barnes, 1980, GCA 44, 1683
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5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
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20 rate = 10^-(13.7 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, MSA Rev. 29, 259
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30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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40 SAVE area * rate * affinity * TIME
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-end
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#
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# Example RATES definition for Montmorillonite, a solid solution with exchangeable cations reacting fast; their ratios are related to the changing solution composition and their amounts are connected to the kinetic reacting TOT layer.
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#
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# The affinity is related to a solid soution member, given by the fraction of the exchangeable cation (here Na+). The exchange species are defined in the (example) input file, below.
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#
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Montmorillonite
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5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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7 f_Na = (mol("Na0.34X_montm_mg") / tot("X_montm_mg"))
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# 7 f_Na = (mol("NaX") / tot("X")) # when running with the default X exchange
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10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na
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20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na
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30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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40 SAVE area * rate * affinity * TIME
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-end
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END
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# # Example input files for KINETICS calculations
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# # Example input files with RATES for KINETICS calculations
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# #
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# # compare Albite kinetics using rates from the compilations
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# # for the PARMS, see https://www.hydrochemistry.eu/exmpls/kin_silicates.html
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# # =========================================================
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#
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# RATES
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# Albite_PK # Palandri and Kharaka, 2004
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# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
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# 20 rate = RATE_PK("Albite")
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# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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# 40 SAVE area * rate * affinity * TIME
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# -end
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# KINETICS 1
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# Albite_PK
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@ -2803,6 +2728,15 @@ END
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# INCLUDE$ kinetic_rates_pH.inc
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# END
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# RATES
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# Albite_Svd # Sverdrup, 2019
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# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
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# 20 rate = RATE_SVD("Albite")
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# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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# 40 SAVE area * rate * affinity * TIME
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# -end
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# KINETICS 1
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# Albite_Svd
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# -formula NaAlSi3O8; -parms 0 1 20 0.67 # roughness = 20
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@ -2811,12 +2745,21 @@ END
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# END
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# KINETICS 1
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# Albite
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# Albite # from Sverdrup and Warfvinge, 1995
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# -formula NaAlSi3O8; -parms 1 20 # roughness = 20
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# USER_GRAPH 1; -headings pH Sverdup`95*20
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# INCLUDE$ kinetic_rates_pH.inc
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# END
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# RATES
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# Albite_Hermanska # 2022
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# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
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# 20 rate = RATE_HERMANSKA("Albite")
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# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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# 40 SAVE area * rate * affinity * TIME
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# -end
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# KINETICS 1
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# Albite_Hermanska
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# -formula NaAlSi3O8; -parms 0 1 1 0.67
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@ -2835,10 +2778,21 @@ END
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# END
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# # compare rates for calcite dissolution
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# # of Palandri and Kharaka, 2004 and Plummer, Wigley and Parkhurst, 1978
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# # at different initial CO2 concentrations.
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# # =====================================
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# USER_GRAPH 1; -active false
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# RATES
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# Calcite_PK # Palandri and Kharaka, 2004
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# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("calcite") : if affinity < parm(1) then SAVE 0 : END
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# 20 rate = RATE_PK("calcite")
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# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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# 40 SAVE area * rate * affinity * TIME
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# -end
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# SOLUTION 1
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# pH 7 charge; C(4) 1 CO2(g) -2.5
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# KINETICS 1
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@ -2878,9 +2832,20 @@ END
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# END
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# # compare rates for quartz dissolution
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# # and the effect of NaCl
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# # =====================================
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# USER_GRAPH 2; -active false
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# RATES
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# Quartz_PK # Palandri and Kharaka, 2004
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# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
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# 20 rate = RATE_PK("Quartz")
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# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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# 40 SAVE area * rate * affinity * TIME
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# -end
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# SOLUTION 1
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# pH 7 charge
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# KINETICS 1
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@ -2894,6 +2859,15 @@ END
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# 10 graph_x total_time / 3.15e7 : graph_sy tot("Si") * 1e3
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# END
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# RATES
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# Quartz_Hermanska #
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# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
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# 20 rate = RATE_HERMANSKA("Quartz")
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# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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# 40 SAVE area * rate * affinity * TIME
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# -end
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# USE solution 1
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# KINETICS 1
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# Quartz_Hermanska
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@ -2904,6 +2878,15 @@ END
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# -headings H Hermanska
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# END
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# RATES
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# Quartz_Svd # Sverdrup, 2019
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# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
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# 20 rate = RATE_SVD("Quartz")
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# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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# 40 SAVE area * rate * affinity * TIME
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# -end
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# USE solution 1
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# KINETICS 1
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# Quartz_Svd
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@ -2914,6 +2897,16 @@ END
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# -headings H Sverdup
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# END
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# RATES
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# Quartz_Rimstidt_Barnes
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# #1 rem Specific rate k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol, Rimstidt and Barnes, 1980, GCA 44, 1683
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# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
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# 20 rate = 10^-(13.7 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, MSA Rev. 29, 259
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# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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# 40 SAVE area * rate * affinity * TIME
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# -end
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# USE solution 1
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# KINETICS 1
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# Quartz_Rimstidt_Barnes
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@ -2945,11 +2938,43 @@ END
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# -headings H Rimstidt.et.al._NaCl
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# END
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# # Example input file for calculating montmorillonite dissolution
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# # ==============================================================
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# # Example input file for calculating kinetic dissolution of Montmorillonite,
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# # a solid solution with exchangeable cations reacting fast;
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# # their ratios are related to the changing solution composition,
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# # and their amounts are connected to the kinetic reacting TOT layer.
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# #
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# # The affinity is related to a solid solution member, given by the fraction of the
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# # exchangeable cation (here Na+ or Ca+2). For the Gapon exchange formula,
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# # the exchange species and their log_k`s are from the solid solution members in ThermoddemV1
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# # For the Gaines Thomas formula, the Mg+2 and Ca+2 species are redefined.
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# # It also shows how the default X exchanger can be invkoed.
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# # # ==============================================================
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# USER_GRAPH 3; -active false
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# RATES
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# Montmorillonite
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# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
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# # Gapon and Gaines-Tomas exchange formulas
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# 7 f_Na = (mol("Na0.34X_montm_mg") / tot("X_montm_mg"))
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# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na
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# 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na
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# # # Gapon, with Ca as exchange species...
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# # 7 f_Ca = (mol("Ca0.17X_montm_mg") / tot("X_montm_mg"))
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# # # use SR("Montmorillonite(Mgca)")
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# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgCa)") / f_Ca
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# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Ca
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# # # Gaines-Thomas exchange formula, with Ca as exchange species, uncomment the Gaines-Thomas EXCHANGE_SPECIES
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# # 7 f_Ca = (mol("Ca0.34X_montm_mg2") / 2 / tot("X_montm_mg")) : ex = 0.5
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# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgCa)") / f_Ca^ex
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# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Ca^ex
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# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
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# 40 SAVE area * rate * affinity * TIME
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# -end
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# EXCHANGE_MASTER_SPECIES
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# X_montm_mg X_montm_mg-0.34
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# EXCHANGE_SPECIES
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