Note: Activity coefficients and solubilities for the NaCl/ ϵ force field

Hao Jiang; Athanassios Z. Panagiotopoulos

doi:10.1063/1.4959789

Note: Activity coefficients and solubilities for the NaCl/ ϵ force field

Hao Jiang, Athanassios Z. Panagiotopoulos

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Abstract

A study was conducted to obtain the activity coefficients for the NaCl//ε and TIP4P/ε H₂O force field combinations from 298.15 K to 473.15 K, quantities. The study also estimated the solubility of NaCl//ε force field by calculating the electrolyte and crystal chemical potentials in bulk systems without interfaces present. The mean ionic activity coefficient of NaCl, which was related to electrolyte chemical potential, was obtained from MD simulations in the isothermal-isobaric ensemble, and the electrolyte chemical potential of NaCl was estimated from the free energy change of adding a pair of Na⁺ and Cl^- ions into the system.

Original language	English (US)
Article number	046101
Journal	Journal of Chemical Physics
Volume	145
Issue number	4
DOIs	https://doi.org/10.1063/1.4959789
State	Published - Jul 28 2016

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.4959789

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abstract = "A study was conducted to obtain the activity coefficients for the NaCl//ε and TIP4P/ε H2O force field combinations from 298.15 K to 473.15 K, quantities. The study also estimated the solubility of NaCl//ε force field by calculating the electrolyte and crystal chemical potentials in bulk systems without interfaces present. The mean ionic activity coefficient of NaCl, which was related to electrolyte chemical potential, was obtained from MD simulations in the isothermal-isobaric ensemble, and the electrolyte chemical potential of NaCl was estimated from the free energy change of adding a pair of Na+ and Cl- ions into the system.",

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AB - A study was conducted to obtain the activity coefficients for the NaCl//ε and TIP4P/ε H2O force field combinations from 298.15 K to 473.15 K, quantities. The study also estimated the solubility of NaCl//ε force field by calculating the electrolyte and crystal chemical potentials in bulk systems without interfaces present. The mean ionic activity coefficient of NaCl, which was related to electrolyte chemical potential, was obtained from MD simulations in the isothermal-isobaric ensemble, and the electrolyte chemical potential of NaCl was estimated from the free energy change of adding a pair of Na+ and Cl- ions into the system.

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Note: Activity coefficients and solubilities for the NaCl/ ϵ force field

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