Supporting Data for: Thermodynamics of NaCl in Dense Water Vapor via Cross Virial Coefficients (doi:10.18710/CH7JAW)

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Supporting Data for: Thermodynamics of NaCl in Dense Water Vapor via Cross Virial Coefficients

doi:10.18710/CH7JAW

DataverseNO

2023-12-11

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Ellingsen, Lodin; Haug-Warberg, Tore, 2023, "Supporting Data for: Thermodynamics of NaCl in Dense Water Vapor via Cross Virial Coefficients", https://doi.org/10.18710/CH7JAW, DataverseNO, V1

Supporting Data for: Thermodynamics of NaCl in Dense Water Vapor via Cross Virial Coefficients

doi:10.18710/CH7JAW

Ellingsen, Lodin (NTNU – Norwegian University of Science and Technology)

Haug-Warberg, Tore (NTNU – Norwegian University of Science and Technology)

NTNU – Norwegian University of Science and Technology

DataverseNO

NTNU – Norwegian University of Science and Technology

Haug-Warberg, Tore

Ellingsen, Lodin

2023-11-28

https://doi.org/10.18710/CH7JAW

Chemistry, Physics, cross virial coefficient, water vapor, sodium chloride, equation of state, Helmholtz energy, solubility, virial expansion

<p>The data and programming files associated with the article 'Thermodynamics of NaCl in Dense Water Vapor via Virial Coefficients' by Lodin Ellingsen and Tore Haug-Warberg. The uploaded datafiles include:</p> <ol> <li>Python implementation of the equation of state for the H2O–NaCl system.</li> <li>Replication data for all the figures presented in the article.</li> <li>Comprehensive explanation of the coordinate system utilized in the ab initio interaction energy calculations. This explanation specifically focuses on the roles and significance of the angular coordinates: theta_1, psi_1, phi, and theta_2.</li> <li>Table containing the calculated ab initio interaction energies.</li> <li>Table with solubility predictions in the vapor--halite coexistence region.</li> </ol>

<a href="http://creativecommons.org/publicdomain/zero/1.0">CC0 1.0</a>

Ellingsen, L., Haug-Warberg, T., 2024. Thermodynamics of NaCl in Dense Water vapor via Cross Virial Coefficients. To be published.

Ellingsen, L., Haug-Warberg, T., 2024. Thermodynamics of NaCl in Dense Water vapor via Cross Virial Coefficients. To be published.

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00_README.txt

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chlorineSodiumRatio.csv

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deadman.csv

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diffVirContrib.csv

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linearPairPotPlot.csv

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partialMolarEntropy.csv

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plog10xData.csv

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pTData.csv

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secVirCoeff.csv

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secVirCoeffNWChem.csv

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Tlog10xData.csv

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Tlog10xDrie.csv

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Tlog10xExtra.csv

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abInitAnglesIntEngs.txt

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input_nw.txt

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LSDALTON.INP

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LSDALTON.OUT

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MOLECULE.INP

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output_nw.txt

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tableOfPredictions.txt

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waterEOS.py

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waterVaporNaClEOS.py

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