Thermochemical properties of anhydrous crystals and molten alkali metal halide salts from molecular simulations of phase-transferable polarizable force fields

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The study examines the thermochemical properties of alkali halides under varying temperatures and pressures.
Simulation results show excellent agreement with experimental data for density, energy, and heat capacity.
Polarizable force fields used demonstrated reliable predictive capabilities compared to existing models.
Results contribute valuable data on rubidium and cesium halides, revealing gaps in current experimental knowledge.

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Molecular simulations reveal thermochemical properties of alkali halides, indicating strong phase transferability at various temperatures.

Matysová et al. (2025) studied this question.

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Molecular simulations reveal thermochemical properties of alkali halides, indicating strong phase transferability at various temperatures.