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August 7, 2025The Journal of Chemical Physics

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

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Authors

PMPavlína MatysováJDJan DočkalFMFilip Moučka

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Overview

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

Key Points

  • 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.

Cite This Study

Matysová et al. (2025) studied this question.

synapsesocial.com/papers/689521de9f4f1c896c427ec6https://doi.org/10.1063/5.0282149
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