V 2.0.0

The DEW package allows the user to compute the thermodynamic and elastic properties of various aqueous inputs for a general range of 100 - 1200 C and a pressure range of 1 - 60 kbar. It is based on the DEW spreadsheet and behaves similarly. The DEW package additionally provides integrated support for SUPCRTBL and can be used to directly import and compare species between the two models.

V 2.0.1 (this version; not yet on pip)

Automatic input function updated (2022/10/30). Now you can use it in the form as shown in tools/Example-dew-calc.ipynb. Beware: this is a beta release. You can use it only by cloning this repository into your local disk, then importing DEWPython according to the location of the cloned repository.

This section provide a basic example on the running of DEW. Because the input fields are interactive, it relies on user input in order to function (which cannot be demonstrated here). Full documentation for the class is available externally.

Download and install (v.2.0.0) using

pip install DEWPython

Import DEWPython and DEWPython.DEWModel

import DEWPython
from DEWPython import DEWModel as dm

You are now ready to use the DEW module! This command will execute the imports of packages and the initialization of the model. If you wish to change base parameters please see the documentation. The only non-standard package that DEW is dependent on is the "pandas" package, however a full list of dependencies is included below.

DEW is an object-oriented class dependent on the DEWEquations class. To run it, first initialize a DEW object:

reaction = dm.DEW()

If you run

reaction.options()

It will give you a brief overview of the documentation that follows.

From here, set the inputs, outputs, and preferences interactively. Throughout every stage in the model, parameters can be queried for debugging. See the documentation for more details.

reaction.set_inputs()
# Initialize the LHS of the reaction
reaction.set_outputs()
# Initialize the RHS of the reaction
reaction.set_preferences()
# By default, the reaction runs at Psat conditions (see documentation). The set_preferences() method interactively changes this.

If you are unsure what the name of your inputs/outputs are in slop16, you can run a search on a string of components/part of the name that your input or output contains

dm.search(string)

If custom options are selected in the preferences, the relevant CSV files must be updated. Otherwise, you must run the following command:

reaction.set_TPRho()

This command will interactively initialize temperature and pressure arrays. Finally, run

reaction.calculate()

You can now query

reaction.delG
# Gibbs of Formation
reaction.delV
# Volume change of Formation
reaction.logK
# The log K value of the reaction
reaction.make_plots()
# Automatically constructs the plots for the model.

You can now also export your plots to CSV format using the command

reaction.export_to_csv()

Included in the DEW_Folder is supcrt96 and SUPCRTBL, a similar program to calculate the properties of species at different temeperature and pressure conditions. The defauly is set to supcrt96.

reaction.run_supcrt()

This command will interactively run SUPCRTBL inline and create output files. It automatically updates "reaction.supcrtFile", a variable that stores the most recently produced Supcrt file.

Now run:

reaction.calculate_supcrt()

This function takes one optional argument of a SUPCRTBL output file. For the input file or the file previously calculated it will calculate "reaction.supcrtOut", a dictionary that can be queried for 'delG', 'delV', 'LogK', 'delH', 'delS', 'delCp', 'DH2O', 'Temperature', and 'Pressure'.

Finally, run:

reaction.make_supcrt_plots()

To produce the same plots as DEW.

Added in version 1.3.1, you can now run supcrt/DEW without running the input loops. For DEW you can use

reaction.run(pt_arr, min_inp =[], aq_inp = [], g_inp = [], h2o_inp = 0, min_out = [],aq_out =[], g_out = [],h2o_out = 0, 
        ptInp = 'Psat', rhoWat = 'Z&D 2005', forceBool = False, dieEQ = 'Supcrt', forceSC = True, 
        WFEQ ='D&H 1978', dsV = True, pdsV = True, DV = True, EQ = 1, dEQ = 1, pst = True, mWn = 1, makeP = False))

Where pt_arr is either of shape ((tmin, tmax, tstep)) for Psat inputs or (((tmin, tmax, tstep),(pmin, pmax, pstep))) for non-psat.

Similarly, for supcrt you can run

def supcrt_inp(rxn_lst, reaction_type = 'psat')

Where the first value is a list of reaction arrays where each array is split into tuples of reactants formatted akin to supcrt (e.g., (-1, Ca+2)) and the reaction type determines which of the pre-established reaction files are run.

Certain equations within DEW are valid to certain values (as are the properties of specific mineral species). For more information please see the DEW website

• Pandas
• Numpy
• Sys
• Threading
• Subprocess
• Os
• Json
• Matplotlib
• Matplotlib Toolkits
• Collections

• Huang, F., & Sverjensky, D. A. (2019). Extended Deep Earth Water Model for predicting major element mantle metasomatism. Geochimica et Cosmochimica Acta, 254, 192-230.
• 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.
• 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.
• Johnson, J.W., Oelkers, E.H. and Helgeson, H.C. (1992) SUPCRT92 - A software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 bar to 5000 bar and 0 C to 1000 C. Computers and Geosciences 18:899-947.
• Sverjensky, D. A., Harrison, B., & Azzolini, D. (2014). Water in the deep Earth: The dielectric constant and the solubilities of quartz and corundum to 60 kbar and 1200 C. Geochimica et Cosmochimica Acta, 129, 125-145.
• 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.
• Zimmer, K., Zhang, Y.L., Lu, P., Chen, Y.Y., Zhang, G.R., Dalkilic, M. and Zhu, C. (2016) SUPCRTBL: A revised and extended thermodynamic dataset and software package of SUPCRT92. Computer and Geosciences 90:97-111.

• Andrew Chan - Div. of Geological and Planetary Sciences, California Institute of Technology, Pasadena, CA, USA 91125
• Mohit Melwani Daswani - Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109
• Steven Vance - Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109
• Seda Işık - Eurasia Institute of Earth Sciences, Istanbul Technical University, 34469 Istanbul, Türkiye
• Emre Işık - Max Planck Institute for Solar System Research, 37077 Göttingen, Germany

• Updated stored species to include slop16
• Integrated SUPCRTBL/supcrt96
• Updated functionality (plots, automatic feeding, search function)
• Automatic input function updated (2022/10/30). Now you can use it in the form as shown in tools/Example-dew-calc.ipynb.
• Tools added

Copyright (C) 2024. Jet Propulsion Laboratory, California Institute of Technology. Government sponsorship acknowledged.

This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.

You should have received a copy of the GNU General Public License
along with this program.  If not, see <https://www.gnu.org/licenses/>.

M.M.D. was supported by the NASA Planetary Science Early Career Award Program NNH19ZDA001N-ECA to proposal #19-ECA19-0032. A part of this research was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration (80NM0018D0004). Financial support for A.C. was provided by the Jet Propulsion Laboratory, California Institute of Technology Summer Undergraduate Research Fellowship program, and the Caltech Associates. S.I. acknowledges funding by the Scientific and Technological Research Council of Türkiye (TÜBITAK), under grant 122F287.