Molecular simulation of liquid-vapor coexistence for NaCl: Full-charge vs scaled-charge interaction models

Dina Kussainova, Anirban Mondal, Jeffrey M. Young, Shuwen Yue, Athanassios Z. Panagiotopoulos

Research output: Contribution to journalArticle

Abstract

Scaled-charge models have been recently introduced for molecular simulations of electrolyte solutions and molten salts to attempt to implicitly represent polarizability. Although these models have been found to accurately predict electrolyte solution dynamic properties, they have not been tested for coexistence properties, such as the vapor pressure of the melt. In this work, we evaluate the vapor pressure of a scaled-charge sodium chloride (NaCl) force field and compare the results against experiments and a non-polarizable full-charge force field. The scaled-charge force field predicts a higher vapor pressure than found in experiments, due to its overprediction of the liquid-phase chemical potential. Reanalyzing the trajectories generated from the scaled-charge model with full charges improves the estimation of the liquid-phase chemical potential but not the vapor pressure.

Original languageEnglish (US)
Article number024501
JournalJournal of Chemical Physics
Volume153
Issue number2
DOIs
StatePublished - Jul 14 2020

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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