Updated on June 25, 2019
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1) DEEP EARTH WATER MODEL (EXCEL)
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2) SUPCRT
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I. For Mac (Helgeson et al., 1978 minerals)
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II. For Mac (Berman, 1988 & Sverjensky et al., 1991 minerals)
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III. For PC (with Holland and Powell minerals)
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3) AQUEOUS SPECIATION, SOLUBILITY, AND CHEMICAL MASS TRANSFER CODES
InsTRuctions for Running EQ Packages
(Intended for Mac only)
The packages below each contain three programs: EQ3, EQ6, and EQPT.
EQ3: This code is for completing aqueous speciation and solubility calculations.
EQ6: This code is for completing chemical mass transfer calculations.
EQPT: This code is used if any changes need to be made to the data file (DATA0). It writes DATA0 into data1, a form that can then be used by EQ3 and EQ6.
*Each package is confined to a certain temperature range and pressure and the DATA0 file contained within cannot be used in another package.
To begin any run you first need to open terminal.
For each run you need to set the folder that the terminal is drawing from. This is done by using the command cd followed by a space and dragging the folder into the terminal. If you begin by running EQ3, you should use the EQ3run folder. The command line should appear something like this:
Dimitri-Lab-iMac-3:~ david$ cd /Users/david/Desktop/New\ EQ\ Packages/EQs_at_300-650ºC/EQs\ at\ 300-650°C\ \&\ 5kb/EQ3run
Press enter to complete the command and continue. If you are successful the name of the folder should now appear in the command line similar to this:
Dimitri-Lab-iMac-3:EQ3run david$
To continue with an EQ3 run once the terminal is set to the EQ3run folder, open that folder. You should find the DATA0 and data1 files along with the EQ3 code. You will also need an input file in the folder. (An example can be found in the Ms+Ky+Qtx+Pg at 650 C or Ms+Sill+Qz+Ab at 650 C folders depending on the temperature range you are in.) Once these are in the folder you can complete the run by using the ./ command followed by the name of the code. When running EQ3 the command line should look like this:
Dimitri-Lab-iMac-3:EQ3run david$ ./eq3
Once you hit enter you'll know the run was successful if there is a line stating the hybrid newton-raphson iteration converged in x steps.
The next code to run is EQ6. (Again make sure that terminal is set to the correct folder, in this case EQ6run.) In the EQ6run folder there should be DATA0, data1, and EQ6. It also needs an input file, an example of which can be found in the Metapelite fluid + ultramafic rock folder. Finally, for EQ6, you will need the pickup file from the EQ3 run. This needs to be copied and pasted into the bottom of the input file beginning at the line that looks like this:
* pickup file written by eq3nr.3245R110
Once this is completed, you run the code using the same ./ command in terminal as before. You'll know it was successful if it says the reaction path has terminated normally.
EQPT only needs to be run if changes are made to DATA0, but if this is the case it is necessary for the DATA0 file and the EQPT code to be in the folder. Make sure the terminal is set to the EQPTrun folder and simply use the ./ command in the same way as the other codes. When you hit enter 3 questions should appear, type n and then enter to respond to each one. After this the code will process and a line should appear saying there was a normal exit.
The packages below each contain three programs: EQ3, EQ6, and EQPT.
EQ3: This code is for completing aqueous speciation and solubility calculations.
EQ6: This code is for completing chemical mass transfer calculations.
EQPT: This code is used if any changes need to be made to the data file (DATA0). It writes DATA0 into data1, a form that can then be used by EQ3 and EQ6.
*Each package is confined to a certain temperature range and pressure and the DATA0 file contained within cannot be used in another package.
To begin any run you first need to open terminal.
For each run you need to set the folder that the terminal is drawing from. This is done by using the command cd followed by a space and dragging the folder into the terminal. If you begin by running EQ3, you should use the EQ3run folder. The command line should appear something like this:
Dimitri-Lab-iMac-3:~ david$ cd /Users/david/Desktop/New\ EQ\ Packages/EQs_at_300-650ºC/EQs\ at\ 300-650°C\ \&\ 5kb/EQ3run
Press enter to complete the command and continue. If you are successful the name of the folder should now appear in the command line similar to this:
Dimitri-Lab-iMac-3:EQ3run david$
To continue with an EQ3 run once the terminal is set to the EQ3run folder, open that folder. You should find the DATA0 and data1 files along with the EQ3 code. You will also need an input file in the folder. (An example can be found in the Ms+Ky+Qtx+Pg at 650 C or Ms+Sill+Qz+Ab at 650 C folders depending on the temperature range you are in.) Once these are in the folder you can complete the run by using the ./ command followed by the name of the code. When running EQ3 the command line should look like this:
Dimitri-Lab-iMac-3:EQ3run david$ ./eq3
Once you hit enter you'll know the run was successful if there is a line stating the hybrid newton-raphson iteration converged in x steps.
The next code to run is EQ6. (Again make sure that terminal is set to the correct folder, in this case EQ6run.) In the EQ6run folder there should be DATA0, data1, and EQ6. It also needs an input file, an example of which can be found in the Metapelite fluid + ultramafic rock folder. Finally, for EQ6, you will need the pickup file from the EQ3 run. This needs to be copied and pasted into the bottom of the input file beginning at the line that looks like this:
* pickup file written by eq3nr.3245R110
Once this is completed, you run the code using the same ./ command in terminal as before. You'll know it was successful if it says the reaction path has terminated normally.
EQPT only needs to be run if changes are made to DATA0, but if this is the case it is necessary for the DATA0 file and the EQPT code to be in the folder. Make sure the terminal is set to the EQPTrun folder and simply use the ./ command in the same way as the other codes. When you hit enter 3 questions should appear, type n and then enter to respond to each one. After this the code will process and a line should appear saying there was a normal exit.
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I. Psat & 0-300 ºC
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II. 300 - 650 ºC
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a. EQs at 5 kb
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b. EQs at 10 kb
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c. EQs at 15 kb
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d. EQs at 20 kb
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e. EQs at 25 kb
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f. EQs at 30 kb
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g. EQs at 35 kb
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h. EQs at 40 kb
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i. EQs at 45 kb
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j. EQs at 50 kb
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III. 650 - 999 ºC
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a. EQs at 5 kb
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b. EQs at 10 kb
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c. EQs at 15 kb
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d. EQs at 20 kb
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e. EQs at 25 kb
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f. EQs at 30 kb
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g. EQs at 35 kb
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h. EQs at 40 kb
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i. EQs at 45 kb
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j. EQs at 50 kb
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4) GRAPHICS SOFTWARE FOR PLOTTING
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I. Plotting Software
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5) ARCHIVE
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I. EQs at 300-650 ºC (2016)
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II. EQs at 650-999 ºC (2016)
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READING MATERIALS
Deep Earth Water Model
1) MODEL DEVELOPMENT
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I. Huang, F., & Sverjensky, D. A. (2019). Extended Deep Earth Water Model for predicting major element mantle metasomatism. Geochimica et Cosmochimica Acta, 254, 192-230.
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II. Facq, S., Daniel, I., Montagnac, G., Cardon, H., & Sverjensky, D. A. (2016). Carbon speciation in saline solutions in equilibrium with aragonite at high pressure. Chemical Geology, 431, 44-53.
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III. Facq, S., Daniel, I., Montagnac, G., Cardon, H., & Sverjensky, D. A. (2014). In situ Raman study and thermodynamic model of aqueous carbonate speciation in equilibrium with aragonite under subduction zone conditions. Geochimica et Cosmochimica Acta, 132, 375-390.
sverjensky_et_al.__2014_.pdf IV. Sverjensky, D. A., Harrison, B., & Azzolini, D. (2014). Water in the deep Earth: The dielectric constant and the solubilities of quartz and corundum to 60kb and 1200 C. Geochimica et Cosmochimica Acta, 129, 125-145.
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V. Pan, D., Spanu, L., Harrison, B., Sverjensky, D. A., & Galli, G. (2013). Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth. Proceedings of the National Academy of Sciences, 110(17), 6646-6650.
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2) APPLICATIONS OF DEW MODEL
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I. Sverjensky, D. A., Daniel I., and Vitale Brovarone, A (2019). The changing character of carbon in fluids with pressure: the organic geochemistry of Earth's upper mantle fluids. AGU book chapter (in press).
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II. Tiraboschi, C., Tumiati, S., Sverjensky, D. A., Pettke, T., Ulmer, P., and Poli, S. (2018). Experimental determination of magnesia and silica solubilities in graphite-saturated and redox-buffered high-pressure COH fluids in equilibrium with forsterite+ enstatite and magnesite+ enstatite. Contributions to Mineralogy and Petrology, 173(1), 2-17.
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III. Debret, B. & Sverjensky, D. A. (2017) Highly oxidising fluids generated during serpentinite breakdown in subduction zones. Nature Scientific Reports, DOI: 10.1038/s41598-017-09626-y.
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IV. Tumiati, S., Tiraboschi, C., Pettke, C., Recchia, S., Ulmer, P., Sverjensky, D. A., Miozzi, F., and Poli, S. (2017), Silicate dissolution boosts the CO2 concentrations in subduction fluids. Nature Communications, DOI: 10.1038/s41467-017-00562-z.
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V. Mikhail, S., Barry, P., Sverjensky, D. A. (2017). The relationship between mantle pH and the deep nitrogen cycle. Geochimica et Cosmochimica Acta, v. 209, pp. 149-160.
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VI. Huang, F., Daniel, I., Cardon, H., Montagnac, G., Sverjensky, D. A. (2017). Immiscible hydrocarbon fluids in the deep carbon cycle. Nature Communications, DOI: 10.1038/ncomms15798.
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VII. Sverjensky, D. A., and Huang, F. (2015). Diamond formation due to a pH drop during fluid-rock interactions. Nature Communications, DOI: 10.1038/ncomms9702
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VIII. Sverjensky, D. A., Stagno, V., and Huang, F. (2014). Important role for organic carbon in subduction-zone fluids in the deep carbon cycle. Nature Geoscience, v. 7, pp. 909-913.
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IX. Mikhail, S., and Sverjensky, D. A., (2014). Nitrogen speciation in upper mantle fluids and the origin of Earth's nitrogen-rich atmosphere. Nature Geoscience, v. 7, pp. 816-819
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X. Pautler, B. G., Colla, C. A., Johnson, R. L., Klavins, P., Harley, S. J., Ohlin, C. A., Sverjensky, D. A., Walton, J. H., and Casey, W. H. (2014). A High-Pressure NMR Probe for Aqueous Geochemistry. Angewandte Chemie International Edition, v. 53, 9788-9791.
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Foundational Manuscripts
1) HELGESON, KIRKHAM, & FLOWERS FOUR PART SERIES
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I. Helgeson, H. C., & Kirkham, D. H. (1974). Theoretical prediction of the thermodynamic behavior of aqueous electrolytes at high pressures and temperatures; I, Summary of the thermodynamic/electrostatic properties of the solvent. American Journal of Science, 274(10), 1089-1198.
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II. Helgeson, H. C., & Kirkham, D. H. (1974). Theoretical prediction of the thermodynamic behavior of aqueous electrolytes at high pressures and temperatures; II, Debye-Huckel parameters for activity coefficients and relative partial molal properties. American Journal of Science, 274(10), 1199-1261.
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III. Helgeson, H. C., & Kirkham, D. H. (1976). Theoretical prediction of thermodynamic properties of aqueous electrolytes at high pressures and temperatures; III. Equation of state for aqueous species at infinite dilution. American Journal of Science, 276(2), 97-240.
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IV. Helgeson, H. C., Kirkham, D. H., & Flowers, G. C. (1981). Theoretical prediction of the thermodynamic behavior of aqueous electrolytes by high pressures and temperatures; IV, Calculation of activity coefficients, osmotic coefficients, and apparent molal and standard and relative partial molal properties to 600 degrees C and 5kb. American journal of science, 281(10), 1249-1516.
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2) SUPCRT
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I. Helgeson, H. C., Delaney, J. M., Nesbitt, H. W. & Bird, D. K. (1978) Summary and critique of the thermodynamic properties of rock-forming minerals. American Journal of Science 278A, 229.
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II. Johnson, J. W., Oelkers, E. H., & Helgeson, H. C. (1992). SUPCRT92: A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000 C. Computers & Geosciences, 18(7), 899-947.
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III. Shock, E. L., & Helgeson, H. C. (1988). Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Correlation algorithms for ionic species and equation of state predictions to 5 kb and 1000 C. Geochimica et Cosmochimica Acta, 52(8), 2009-2036.
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IV. Shock, E. L., Helgeson, H. C., & Sverjensky, D. A. (1989). Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Standard partial molal properties of inorganic neutral species. Geochimica et Cosmochimica Acta, 53(9), 2157-2183.
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V. Shock, E. L., & Helgeson, H. C. (1990). Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures: Standard partial molal properties of organic species.Geochimica et Cosmochimica Acta, 54(4), 915-945.
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VI. Sverjensky, D. A., Shock, E. L., & Helgeson, H. C. (1997). Prediction of the thermodynamic properties of aqueous metal complexes to 1000 C and 5 kb.Geochimica et Cosmochimica Acta, 61(7), 1359-1412.
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VII. Shock, E. L., Sassani, D. C., Willis, M., & Sverjensky, D. A. (1997). Inorganic species in geologic fluids: correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes. Geochimica et Cosmochimica Acta, 61(5), 907-950.
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3) AQUEOUS SPECIATION, SOLUBILITY, AND CHEMICAL MASS TRANSFER CALCULATIONS
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I. Helgeson, H. C. (1970). A chemical and thermodynamic model of ore deposition in hydrothermal systems, Mineralogical Society of America Special Paper, Fiftieth Anniv. Symp., Vol. 3, 155-186.
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II. Helgeson, H. C. (1979). Mass transfer among minerals and hydrothermal solutions.
Geochemistry of hydrothermal ore deposits, 2, 568-610. |
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III. Sverjensky, D. A. (2019). Thermodynamic modelling of fluids from surficial to mantle conditions, Journal of the Geological Society., Vol. 176, 348-374.
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4) ACTIVITY DIAGRAMS
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I. Garrels, R. M., & Christ, C. L. (1965). Solutions, minerals, and equilibria.
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II. Bowers, T. S., Jackson, K. J., & Helgeson, H. C. (1984). Equilibrium activity diagrams: for coexisting minerals and aqueous solutions at pressures and temperatures to 5 kb and 600 C. Springer Science & Business Media.
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5) THEORY AND INSTRUCTION BACKGROUND FOR EQ3, EQ6, and EQPT
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I. The EQ3/6 Package Overview and Installation Guide (Wolery, 1992a).
II. The EQPT User’s Guide (Daveler and Wolery, 1992); III. The EQ3NR Theoretical Manual and User’s Guide (Wolery, 1992b); IV. The EQ6 Theoretical Manual and User’s Guide (Wolery and Daveler, 1992). |
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