Conceptual Models > Kinetics and rate controlling factors
Simulation not using dissolution rates
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leocwang:
Hi,
I am trying to simulate alteration of a column of igneous rock by percolating water that is equilibrated with a CO2 atmosphere. I included the KINETICS data block with the protolith phases specified in it, and dissolution rate data for them were included in the Core 11 database that I used (https://github.com/MarcNeveu/ExoCcycleGeo/blob/master/ExoCcycleGeo/PHREEQC-3.1.2/core11_idealgas.dat). However, the simulation appeared to not take into account the dissolution rates, as all the protolith minerals were completely replaced by secondary minerals in Step 0, and running the simulation with the KINETICS block removed produced the same result.
The following is a simplified simulation using only forsterite as the protolith, which demonstrates the issue that I am having (all the forsterite dissolved in Step 0). I would like to know how I can make the software to actually use the dissolution rates in the simulation. Thank you.
--- Quote ---DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\core11_idealgas.dat
PHASES
Saponite-Fe-Fe
Fe3.175Al.35Si3.65O10(OH)2 + 7.4H+ = 0.35Al+3 + 3.175Fe+2 + 4.7H2O + 3.65SiO2
log_k 18.9359
-analytical_expression 57.62 -0.163 0 0 0 0.0001099
-Vm 142.672 cm3/mol
# fix typo in Core 11
KNOBS
-iterations 100
-convergence_tolerance 1e-08
-tolerance 1e-15
-step_size 10
-pe_step_size 5
SOLUTION 0
temp 5
pH 7
pe 4
redox pe
units mmol/kgw
density 1
-water 1 # kg
EQUILIBRIUM_PHASES 0
CO2(g) 0 10
SOLUTION 1
temp 5
pH 7
pe 4
redox pe
units mmol/kgw
density 1
-water 1 # kg
EQUILIBRIUM_PHASES 1
Al2(SO4)3 0 0
Albite 0 0 dissolve_only
Alum-K 0 0
Alunite 0 0
Analcime 0 0
Andalusite 0 0
Anhydrite 0 0
Anorthite 0 0 dissolve_only
Aragonite 0 0
Arcanite 0 0
Artinite 0 0
Bassanite 0 0
Beidellite-Ca 0 0
Beidellite-Fe 0 0
Beidellite-K 0 0
Beidellite-Mg 0 0
Beidellite-Na 0 0
Berlinite 0 0
Boehmite 0 0
Brucite 0 0
CO2(g) 0 10
Ca3Al2O6 0 0
Ca4Al2Fe2O10 0 0
CaAl2O4 0 0
CaAl4O7 0 0
Calcite 0 0
Celadonite 0 0
Chamosite 0 0
Chloromagnesite 0 0
Clinoptilolite-Ca 0 0
Clinoptilolite-K 0 0
Clinoptilolite-Na 0 0
Corundum 0 0
Cronstedtite-7A 0 0
Dawsonite 0 0
Dicalcium_silicate 0 0
Diopside 0 0 dissolve_only
Enstatite 0 0
Fayalite 0 0
Fe(OH)2 0 0
Fe(OH)3 0 0
Fe2(SO4)3 0 0
FeO 0 0
FeSO4 0 0
Ferrite-Ca 0 0
Ferrite-Dicalcium 0 0
Ferrite-Mg 0 0
Ferrosilite 0 0
Forsterite 0 1
Foshagite 0 0
Gibbsite 0 0
Goethite 0 0
Greenalite 0 0
Gypsum 0 0
Gyrolite 0 0
Halite 0 0
Hatrurite 0 0
Hematite 0 0
Hercynite 0 0
Huntite 0 0
Hydromagnesite 0 0
Hydrophilite 0 0
Hydroxyapatite 0 0
Jarosite 0 0
K-Feldspar 0 0
K2O 0 0
KAl(SO4)2 0 0
Kaolinite 0 0
Kyanite 0 0
Lawrencite 0 0
Lime 0 0
Magnetite 0 0
Mayenite 0 0
Melanterite 0 0
Mesolite 0 0
MgOHCl 0 0
MgSO4 0 0
Minnesotaite 0 0
Mirabilite 0 0
Molysite 0 0
Monohydrocalcite 0 0
Montmor-Ca 0 0
Montmor-K 0 0
Montmor-Mg 0 0
Montmor-Na 0 0
Mordenite 0 0
NH4-feldspar 0 0
NH4Cl 0 0
NH4HCO3 0 0
Na2CO3 0 0
Na2CO3:7H2O 0 0
Na2O 0 0
Na2SiO3 0 0
NaFeO2 0 0
Nahcolite 0 0
Natrolite 0 0
Natron 0 0
Natrosilite 0 0
Nepheline 0 0
Nesquehonite 0 0
Niter 0 0
Nontronite-Ca 0 0
Nontronite-K 0 0
Nontronite-Mg 0 0
Nontronite-Na 0 0
Okenite 0 0
Pyrite 0 0
Quartz 0 0 dissolve_only
Ripidolite 0 0
Sanidine_high 0 0
Saponite-Fe-Ca 0 0
Saponite-Fe-Fe 0 0
Saponite-Fe-K 0 0
Saponite-Fe-Mg 0 0
Saponite-Fe-Na 0 0
Saponite-Mg-Ca 0 0
Saponite-Mg-Fe 0 0
Saponite-Mg-K 0 0
Saponite-Mg-Mg 0 0
Saponite-Mg-Na 0 0
Sepiolite 0 0
SiO2(am) 0 0
Siderite 0 0
Sillimanite 0 0
Smectite-high-Fe-Mg 0 0
Smectite-low-Fe-Mg 0 0
Spinel 0 0
Strengite 0 0
Sylvite 0 0
Talc 0 0
Thenardite 0 0
Thermonatrite 0 0
Wustite 0 0
SOLUTION 2-3
temp 5
pH 7
pe 4
redox pe
units mmol/kgw
density 1
-water 1 # kg
EQUILIBRIUM_PHASES 2-3
Al2(SO4)3 0 0
Albite 0 0 dissolve_only
Alum-K 0 0
Alunite 0 0
Analcime 0 0
Andalusite 0 0
Anhydrite 0 0
Anorthite 0 0 dissolve_only
Aragonite 0 0
Arcanite 0 0
Artinite 0 0
Bassanite 0 0
Beidellite-Ca 0 0
Beidellite-Fe 0 0
Beidellite-K 0 0
Beidellite-Mg 0 0
Beidellite-Na 0 0
Berlinite 0 0
Boehmite 0 0
Brucite 0 0
Ca3Al2O6 0 0
Ca4Al2Fe2O10 0 0
CaAl2O4 0 0
CaAl4O7 0 0
Calcite 0 0
Celadonite 0 0
Chamosite 0 0
Chloromagnesite 0 0
Clinoptilolite-Ca 0 0
Clinoptilolite-K 0 0
Clinoptilolite-Na 0 0
Corundum 0 0
Cronstedtite-7A 0 0
Dawsonite 0 0
Dicalcium_silicate 0 0
Diopside 0 0 dissolve_only
Enstatite 0 0
Fayalite 0 0
Fe(OH)2 0 0
Fe(OH)3 0 0
Fe2(SO4)3 0 0
FeO 0 0
FeSO4 0 0
Ferrite-Ca 0 0
Ferrite-Dicalcium 0 0
Ferrite-Mg 0 0
Ferrosilite 0 0
Forsterite 0 1
Foshagite 0 0
Gibbsite 0 0
Goethite 0 0
Greenalite 0 0
Gypsum 0 0
Gyrolite 0 0
Halite 0 0
Hatrurite 0 0
Hematite 0 0
Hercynite 0 0
Huntite 0 0
Hydromagnesite 0 0
Hydrophilite 0 0
Hydroxyapatite 0 0
Jarosite 0 0
K-Feldspar 0 0
K2O 0 0
KAl(SO4)2 0 0
Kaolinite 0 0
Kyanite 0 0
Lawrencite 0 0
Lime 0 0
Magnetite 0 0
Mayenite 0 0
Melanterite 0 0
Mesolite 0 0
MgOHCl 0 0
MgSO4 0 0
Minnesotaite 0 0
Mirabilite 0 0
Molysite 0 0
Monohydrocalcite 0 0
Montmor-Ca 0 0
Montmor-K 0 0
Montmor-Mg 0 0
Montmor-Na 0 0
Mordenite 0 0
NH4-feldspar 0 0
NH4Cl 0 0
NH4HCO3 0 0
Na2CO3 0 0
Na2CO3:7H2O 0 0
Na2O 0 0
Na2SiO3 0 0
NaFeO2 0 0
Nahcolite 0 0
Natrolite 0 0
Natron 0 0
Natrosilite 0 0
Nepheline 0 0
Nesquehonite 0 0
Niter 0 0
Nontronite-Ca 0 0
Nontronite-K 0 0
Nontronite-Mg 0 0
Nontronite-Na 0 0
Okenite 0 0
Pyrite 0 0
Quartz 0 0 dissolve_only
Ripidolite 0 0
Sanidine_high 0 0
Saponite-Fe-Ca 0 0
Saponite-Fe-Fe 0 0
Saponite-Fe-K 0 0
Saponite-Fe-Mg 0 0
Saponite-Fe-Na 0 0
Saponite-Mg-Ca 0 0
Saponite-Mg-Fe 0 0
Saponite-Mg-K 0 0
Saponite-Mg-Mg 0 0
Saponite-Mg-Na 0 0
Sepiolite 0 0
SiO2(am) 0 0
Siderite 0 0
Sillimanite 0 0
Smectite-high-Fe-Mg 0 0
Smectite-low-Fe-Mg 0 0
Spinel 0 0
Strengite 0 0
Sylvite 0 0
Talc 0 0
Thenardite 0 0
Thermonatrite 0 0
Wustite 0 0
TRANSPORT
-cells 3
-shifts 3
-time_step 1 # seconds
-lengths 3*2
-diffusion_coefficient 1e-009
-thermal_diffusion 2 1e-009
-dump_frequency 1
KINETICS 1-3
Forsterite
-formula Mg2SiO4 1
-m 0.0322
-m0 0.0322
-tol 1e-008
-steps 1
-step_divide 1
-runge_kutta 3
-bad_step_max 500
-cvode true
-cvode_steps 100
-cvode_order 5
SELECTED_OUTPUT 1
-file output.sel
-reset false
-state true
-solution true
-step true
-pH true
-water true
-totals C Al Ca Fe K Mg Na Si
-equilibrium_phases Al2(SO4)3 Albite Alum-K Alunite
Analcime Andalusite Anhydrite Anorthite
Aragonite Arcanite Artinite Bassanite
Beidellite-Ca Beidellite-Fe Beidellite-K Beidellite-Mg
Beidellite-Na Berlinite Boehmite Brucite
Ca3Al2O6 Ca4Al2Fe2O10 CaAl2O4 CaAl4O7
Calcite Celadonite Chamosite Chloromagnesite
Clinoptilolite-Ca Clinoptilolite-K Clinoptilolite-Na Corundum
Cronstedtite-7A Dawsonite Dicalcium_silicate Diopside
Enstatite Fayalite Fe(OH)2 Fe(OH)3
Fe2(SO4)3 FeO FeSO4 Ferrite-Ca
Ferrite-Dicalcium Ferrite-Mg Ferrosilite Forsterite
Foshagite Gibbsite Goethite Greenalite
Gypsum Gyrolite Halite Hatrurite
Hematite Hercynite Huntite Hydromagnesite
Hydrophilite Hydroxyapatite Jarosite K-Feldspar
K2O KAl(SO4)2 Kaolinite Kyanite
Lawrencite Lime Magnetite Mayenite
Melanterite Mesolite MgOHCl MgSO4
Minnesotaite Mirabilite Molysite Monohydrocalcite
Montmor-Ca Montmor-K Montmor-Mg Montmor-Na
Mordenite NH4-feldspar NH4Cl NH4HCO3
Na2CO3 Na2CO3:7H2O Na2O Na2SiO3
NaFeO2 Nahcolite Natrolite Natron
Natrosilite Nepheline Nesquehonite Niter
Nontronite-Ca Nontronite-K Nontronite-Mg Nontronite-Na
Okenite Pyrite Quartz Ripidolite
Sanidine_high Saponite-Fe-Ca Saponite-Fe-Fe Saponite-Fe-K
Saponite-Fe-Mg Saponite-Fe-Na Saponite-Mg-Ca Saponite-Mg-Fe
Saponite-Mg-K Saponite-Mg-Mg Saponite-Mg-Na Sepiolite
SiO2(am) Siderite Sillimanite Smectite-high-Fe-Mg
Smectite-low-Fe-Mg Spinel Strengite Sylvite
Talc Thenardite Thermonatrite Wustite
CO2(g)
--- End quote ---
dlparkhurst:
Please look at the output closely and consider what you are doing.
--- Code: ---SOLUTION
EQUILIBRIUM_PHASES 0
CO2(g) 0 10
SAVE solution 1
END
USE solution 1
EQUILIBRIUM_PHASES 1
Forsterite 0 1
KINETICS 1
Forsterite
-formula Mg2SiO4 1
-m 0.0322
-m0 0.0322
-tol 1e-008
-steps 86400 s
END
--- End code ---
leocwang:
Thank you for your reply.
I noticed that a difference between the code in your reply and mine is that no equilibrium phases other than the starting forsterite were allowed to form. I tried running my simulation without allowing additional equilibrium phases and the forsterite did not dissolve completely in the first step. Is the inclusion of the equilibrium phases with no corresponding kinetic data for their precipitation the reason for the instant dissolution of the protolith in my example posted earlier?
dlparkhurst:
If you include a mineral in EQUILIBRIUM_PHASES, it will either (1) dissolve to equilibrium, or (2) dissolve completely.
Assuming there are sufficient moles of mineral defined, it will instantly react to equilibrium. What then is the rate for the same mineral also included in KINETIC? The rate will be zero because the mineral is in equilibrium.
So, use EQUILIBRIUM_PHASES if you want the mineral to always be in equilibrium, or use KINETICS to allow the mineral to dissolve with time. In most cases, don't include a mineral in both KINETICS and EQUILIBRIUM_PHASES.
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