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@ -1,4 +1,4 @@
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# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
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# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
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# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
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# Details are given at the end of this file.
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@ -1897,24 +1897,27 @@ Pyrolusite
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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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# RATE_PARAMETERS_PK has parameters from Palandri and Kharaka (2004).
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# RATE_PARAMETERS_PK has parameters from Palandri and Kharaka (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068.
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#
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# RATE_PARAMETERS_SVD has two examples from Sverdrup, Oelkers, Lampa,
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# Belyazid, Kurz, and Akselsson (2019).
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# RATE_PARAMETERS_SVD has two examples from Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58.
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#
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# RATE_PARAMETERS_HERMANSKA has parameters from Hermanska, Voigt, Marieni,
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# Declercq, and Oelkers (2023).
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# RATE_PARAMETERS_HERMANSKA has parameters from Hermanska, Voigt, Marieni, Declercq, and Oelkers (2022, 2023). A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807, Part II: Secondary silicate minerals. Chemical Geology, p.121632.
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#
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# Example RATES definitions include
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# Example RATES definitions and input files with KINETICS show the application in
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# Albite_PK # Palandri and Kharaka
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# Albite_Svd # Sverdrup
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# Albite_Hermanska #
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# Albite_Hermanska
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# Calcite_PK # Palandri and Kharaka
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# Calcite # Plummer, Wigley, Parkhurst 1978, AJS 278, 179-216.
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# Quartz_PK # Palandri and Kharaka
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# Quartz_Svd # Sverdrup
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# Quartz_Hermanska #
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# Quartz_Rimstidt_Barnes
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# Montmorillonite # Na, K, Mg, Ca exchange, Hermanska rate for the TOT layer
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#
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PHASES # defined for formulas and affinities of kinetic (mostly) dissolving minerals
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# Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat.
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Actinolite # Hornblende, Ferroactinolite
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Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15H+ + 7H2O = 0.500Al+3 + 2Ca+2 + 2.500Fe+2 + 2.250Mg+2 + 7.750H4SiO4
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log_k 7.128
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@ -2610,9 +2613,18 @@ Albite_Hermanska #
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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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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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@ -2645,8 +2657,329 @@ Quartz_Rimstidt_Barnes
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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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#
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# compare Albite kinetics using rates from the compilations
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# =========================================================
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# KINETICS 1
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# Albite_PK
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# -formula NaAlSi3O8; -parms 0 1 1 0.67
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# -m0 1; -time 1 # default
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# END
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# SOLUTION 1
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# PHASES
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# Fix_pH; H+ = H+
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# LiBr; LiBr = Li+ + Br-; -log_k -20 # (very) unsoluble phase with base cation and acid anion, permits to use HBr or LiOH as reactant
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# SELECTED_OUTPUT 1
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# -file kinetic_rates_pH.inc
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# -reset false
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# USER_PUNCH 1 # write out the pH's to equilibrate...
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# 10 FOR i = 0 to 14 STEP 0.5
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# 20 punch EOL$ + 'USE solution 1'
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# 30 punch EOL$ + 'EQUILIBRIUM_PHASES 1'
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# 40 punch EOL$ + ' LiBr'
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# 50 punch EOL$ + ' Fix_pH ' + TRIM(STR$(-i)) + ' LiOH 10' # ...or HBr as reactant
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# 60 punch EOL$ + 'USE kinetics 1'
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# 70 punch EOL$ + 'END'
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# 80 NEXT i
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# END
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# PRINT; -reset false
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# SELECTED_OUTPUT 1; -active false
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# USER_GRAPH 1; -headings pH Palandri
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# -axis_titles pH "log10(initial rate / (mol / m2 / s))"
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# -axis_scale x_axis 0 14
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# 10 graph_x -la("H+")
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# 20 graph_sy log10(tot("Al"))
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# INCLUDE$ kinetic_rates_pH.inc
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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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# USER_GRAPH 1; -headings pH Sverdup*20
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# INCLUDE$ kinetic_rates_pH.inc
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# END
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# KINETICS 1
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# Albite
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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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||||
|
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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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# USER_GRAPH 1; -headings pH Hermanska
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# INCLUDE$ kinetic_rates_pH.inc
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# END
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||||
|
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# USE solution 1
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# REACTION_TEMPERATURE 1; 25 25 in 21
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||||
# USER_GRAPH 1; -headings Albite_data
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# 10 data 1.1, 2.05, 2.45, 2.9, 3, 3.5, 4.1, 5.1, 5.35, 5.47, 5.63, 5.63, 5.73, 7.73, 9.95, 9.95, 9.95, 10.6, 11.2, 11.55, 12.3
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||||
# 20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963–993.
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# 30 restore 10 : dim ph(21) : for i = 1 to step_no : read ph(i) : next i
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# 40 restore 20 : dim lk(21) : for i = 1 to step_no : read lk(i) : next i
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||||
# 50 i = step_no : plot_xy ph(i), lk(i), line_width = 0, color = Black, y_axis = 2, symbol_size = 10, symbol = Circle
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# END
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||||
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# compare rates for calcite dissolution
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# =====================================
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||||
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||||
# USER_GRAPH 1; -active false
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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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# calcite_PK
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# -formula CaCO3; -parms 0 1e-2 1 0.67
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# -time 0.1 10*1 hour
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# INCREMENTAL_REACTIONS true
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# USER_GRAPH 2; -headings h Palandri_SI(CO2_g).=.-2.5
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# -axis_titles "time / hours" "Calcite dissolved / (mmol/kgw)"
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# 10 graph_x total_time / 3600 : graph_sy tot("Ca") * 1e3
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# END
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||||
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||||
# USE solution 1
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# KINETICS 1
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# Calcite
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# -parms 1e2 0.67 # cm^2/mol calcite, exp factor
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# -time 0.1 10*1 hour
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# USER_GRAPH 2; -headings h Plummer.Wigley.Parkhurst
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||||
# END
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||||
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||||
# SOLUTION 1
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||||
# pH 7 charge; C(4) 1 CO2(g) -1.5
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# KINETICS 1
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# calcite_PK
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||||
# -formula CaCO3
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# -parms 0 1e-2 1 0.67
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||||
# -time 0.1 10*1 hour
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# USER_GRAPH 2; -headings h Palandri_SI(CO2_g).=.-1.5
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||||
# END
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||||
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# USE solution 1
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# KINETICS 1
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# Calcite
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# -parms 1e2 0.67
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||||
# -time 0.1 10*1 hour
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# USER_GRAPH 2; -headings h Plummer.Wigley.Parkhurst
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# END
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||||
# compare rates for quartz dissolution
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||||
# =====================================
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||||
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# USER_GRAPH 2; -active false
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# SOLUTION 1
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# pH 7 charge
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||||
# KINETICS 1
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# Quartz_PK
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# -formula SiO2
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# -parms 0 6 1 0.67
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# -time 0.1 10*1 year
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# INCREMENTAL_REACTIONS true
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# USER_GRAPH 3; -headings h Palandri
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# -axis_titles "time / years" "Quartz dissolved / (mmol/kgw)"
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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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||||
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||||
# USE solution 1
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||||
# KINETICS 1
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# Quartz_Hermanska
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# -formula SiO2
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# -parms 0 6 1 0.67
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# -time 0.1 10*1 year
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# USER_GRAPH 3
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# -headings H Hermanska
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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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# -formula SiO2
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# -parms 0 6 1 0.67
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# -time 0.1 10*1 year
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# USER_GRAPH 3
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# -headings H Sverdup
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# END
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||||
|
||||
# USE solution 1
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||||
# KINETICS 1
|
||||
# Quartz_Rimstidt_Barnes
|
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# -formula SiO2
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# -parms 0 6 1 0.67
|
||||
# -time 0.1 10*1 year
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# USER_GRAPH 3
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||||
# -headings H Rimstidt.et.al
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# END
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||||
|
||||
# SOLUTION 1
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||||
# pH 7 charge; Na 30; Cl 30
|
||||
# KINETICS 1
|
||||
# Quartz_Svd
|
||||
# -formula SiO2
|
||||
# -parms 0 6 1 0.67
|
||||
# -time 0.1 10*1 year
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# USER_GRAPH 3
|
||||
# -headings H Sverdup_NaCl
|
||||
# END
|
||||
|
||||
# USE solution 1
|
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# KINETICS 1
|
||||
# Quartz_Rimstidt_Barnes
|
||||
# -formula SiO2
|
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# -parms 0 6 1 0.67
|
||||
# -time 0.1 10*1 year
|
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# USER_GRAPH 3
|
||||
# -headings H Rimstidt.et.al._NaCl
|
||||
# END
|
||||
|
||||
# Example input file for calculating montmorillonite dissolution
|
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# ==============================================================
|
||||
|
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# USER_GRAPH 3; -active false
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||||
|
||||
# EXCHANGE_MASTER_SPECIES
|
||||
# X_montm_mg X_montm_mg-0.34
|
||||
# EXCHANGE_SPECIES
|
||||
# # The Gapon formulation is easiest...
|
||||
# X_montm_mg-0.34 = X_montm_mg-0.34
|
||||
# 0.34 Na+ + X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 # 0 #
|
||||
# 0.34 K+ + X_montm_mg-0.34 = K0.34X_montm_mg; log_k -2.830 # 0.581 #
|
||||
# 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708 # -0.297 #
|
||||
# 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222 # -0.811 #
|
||||
|
||||
# # # The divalent cations have rather low log_k, cf. A&P, p.254, log_k Ca0.5X ~ log_k KX
|
||||
# # # uncomment the following lines to see the effect...
|
||||
# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -2.73
|
||||
# # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -2.83
|
||||
# # # also adapt the log_k`s of the solids...
|
||||
# # PHASES
|
||||
# # Montmorillonite(MgMg)
|
||||
# # Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4
|
||||
# # log_k 2.73
|
||||
# # Montmorillonite(MgCa)
|
||||
# # Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4
|
||||
# # log_k 2.83
|
||||
|
||||
# # # The divalent cations can be defined with the Gaines-Thomas convention...
|
||||
# # EXCHANGE_SPECIES
|
||||
# # # undefine the previous set...
|
||||
# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708e10
|
||||
# # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222e10
|
||||
# # # write the Gaines-Thomas formulas...
|
||||
# # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 #
|
||||
# # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 #
|
||||
|
||||
# # # The default exchanger X can be used, uncomment the follwing lines
|
||||
# # # redefine f_Na in the rate...
|
||||
# # RATES
|
||||
# # Montmorillonite
|
||||
# # 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
|
||||
# # 7 f_Na = (mol("NaX") / tot("X")) # when running with the default X exchange
|
||||
# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na
|
||||
# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na
|
||||
# # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
|
||||
# # 40 SAVE area * rate * affinity * TIME
|
||||
# # -end
|
||||
# # # adapt log_k`s of the solids with default exchanger X:
|
||||
# # PHASES
|
||||
# # Montmorillonite(MgK)
|
||||
# # K0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4H4SiO4
|
||||
# # log_k 2.6 # 3.41 - 0.7 * 0.34 = 3.17 expected, but is fraction-dependent, A&P, problems p. 305
|
||||
# # Montmorillonite(MgMg)
|
||||
# # Mg0.34(Mg0.34Al1.66Si4O10(OH)2)2 + 12 H+ + 8 H2O = 3.32 Al+3 + 1.02 Mg+2 + 8 H4SiO4
|
||||
# # log_k 6.27 # 3.41 * 2 - 0.6 * 0.34 = 6.62
|
||||
# # Montmorillonite(MgCa)
|
||||
# # Ca0.34(Mg0.34Al1.66Si4O10(OH)2)2 + 12 H+ + 8 H2O = 3.32 Al+3 + 0.68 Mg+2 + 8 H4SiO4 + 0.34 Ca+2
|
||||
# # log_k 6.2 # 3.41 * 2 - 0.8 * 0.34 = 6.55
|
||||
# # # in EXCHANGE 1, comment X_montm_mg, uncomment X...
|
||||
# END
|
||||
|
||||
# SOLUTION 1
|
||||
# pH 7 charge;
|
||||
# Na 1e-5
|
||||
# K 1e-5
|
||||
# Mg 1e-5
|
||||
# Ca 1e-5
|
||||
# END
|
||||
|
||||
# # Give the solution composition for calculating the ininitial exchanger
|
||||
# SOLUTION 99
|
||||
# pH 7 charge
|
||||
# EQUILIBRIUM_PHASES 1
|
||||
# # solid solution of the end-members, SI = log10(fraction = 0.25)
|
||||
# Montmorillonite(MgNa) -0.602 1e-2
|
||||
# Montmorillonite(MgCa) -0.602 1e-2
|
||||
# Montmorillonite(MgK) -0.602 1e-2
|
||||
# Montmorillonite(MgMg) -0.602 1e-2
|
||||
# Kaolinite 0 0
|
||||
# SAVE solution 99
|
||||
# END
|
||||
|
||||
# # # with Gapon only, initial exchanger can be defined explicitly
|
||||
# EXCHANGE 1
|
||||
# Na0.34X_montm_mg 1e-2
|
||||
# Ca0.17X_montm_mg 1e-2
|
||||
# K0.34X_montm_mg 1e-2
|
||||
# Mg0.17X_montm_mg 1e-2
|
||||
# END
|
||||
|
||||
# USE solution 1
|
||||
# EQUILIBRIUM_PHASES 1
|
||||
# Kaolinite 0 0
|
||||
# # USE EXCHANGE 1 # with Gapon only, uncomment in KINETICS: # X_montm_mg -1
|
||||
# EXCHANGE 1
|
||||
# X_montm_mg Montmorillonite kin 1; -equil 99 # comment in KINETICS: # X_montm_mg -1
|
||||
# # X Montmorillonite kin 0.34; -equil 99 # default exchanger X, comment in KINETICS: # X_montm_mg -1
|
||||
# KINETICS 1
|
||||
# Montmorillonite
|
||||
# -formula Mg0.34Al1.66Si4O10(OH)2 1 # X_montm_mg -1
|
||||
# -m 4e-2
|
||||
# -parms 0 2.5e5 1 0.67
|
||||
# -step 30 100 1e3 1e4 2e4 2e4 3e4 3e4 3e4 3e4 1e5 1e5 1e5 3e5 6e5 1e6 3e6
|
||||
# -cvode true
|
||||
# INCREMENTAL_REACTIONS true
|
||||
# USER_GRAPH 4
|
||||
# -headings time Na K Mg Ca
|
||||
# -axis_titles "Time / days" "Molality" "Montmorillonite dissolved / (mmol/kgw)"
|
||||
# -axis_scale x_axis auto auto auto auto log
|
||||
# -axis_scale y_axis auto auto auto auto log
|
||||
# 1 t = TOTAL_TIME / (3600 * 24) : put(t, 1)
|
||||
# 10 GRAPH_X t
|
||||
# 12 mg = tot("Mg") : if mg < 1e-24 then mg = 1e-24
|
||||
# 14 ca = tot("Ca") : if ca < 1e-24 then ca = 1e-24
|
||||
# 20 GRAPH_Y TOT("Na"), TOT("K"), mg, ca
|
||||
# 30 GRAPH_SY (4e-2 - kin("Montmorillonite")) * 1e3
|
||||
# END
|
||||
# USE solution 99; REACTION
|
||||
# USER_GRAPH 4; -connect_simulations false; -headings Solution_99
|
||||
# 1 t = get(1)
|
||||
# 10 plot_xy t, tot("Na"), symbol = Circle , symbol_size = 15, color = Red
|
||||
# 20 plot_xy t, tot("K"), symbol = Circle , symbol_size = 15, color = Green
|
||||
# 30 plot_xy t, tot("Mg"), symbol = Circle , symbol_size = 15, color = Blue
|
||||
# 40 plot_xy t, tot("Ca"), symbol = Circle , symbol_size = 15, color = Orange
|
||||
|
||||
# =============================================================================================
|
||||
#(a) means amorphous. (d) means disordered, or less crystalline.
|
||||
#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt),
|
||||
@ -2708,4 +3041,4 @@ END
|
||||
#
|
||||
# =============================================================================================
|
||||
# It remains the responsibility of the user to check the calculated results, for example with
|
||||
# measured solubilities as a function of (P, T).
|
||||
# measured solubilities as a function of (P, T).
|
||||
Loading…
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Reference in New Issue
Block a user