Data files for thermophysical properties of CO2, water and NaCl under geological conditions via molecular simulation and equation of state

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Coelho, Felipe Mourão; Franco, Luís Fernando Mercier; Firoozabadi, Abbas, 2025, "Data files for thermophysical properties of CO2, water and NaCl under geological conditions via molecular simulation and equation of state", https://doi.org/10.25824/redu/RDNAW0, Repositório de Dados de Pesquisa da Unicamp, V1
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Description
We present data on thermophysical properties of the CO2-Water-NaCl mixture from molecular simulation and equation of state. Phase equilibria, density, electric double layer, dielectric tensor, zeta potential, thermal diffusion factor, diffusion coefficients and viscosity are examples of properties obtained in this study. We provide the main results (both figures and .txt files), the post-processing Python codes and input files of molecular simulations, and the Python codes of the equation of state. Details on how the data, files, and codes are organized can be found in the file "FILES_GUIDE.txt" (2025-05-23)
Subject Chemistry; Computer and Information Science; Engineering; Physics
Keyword Molecular simulation, Equation of state, Phase equilibria, Electric double layer, Thermodiffusion
Related Publication COELHO, Felipe M.; Franco, Luís F. M.; Firoozabadi, Abbas. Thermodiffusion of CO2 in Water by Nonequilibrium Molecular Dynamics Simulations. The Journal of Physical Chemistry B. v. 127, n. 12, p. 2749-2760, 2023. doi: 10.1021/acs.jpcb.2c08260
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EDL.zip
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FILES_GUIDE.txt
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MD5: 8178e4e41b82468879dab2a5d78338e5
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