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

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...

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Bibliographic Details
Published in:The Journal of chemical physics 2020-07, Vol.153 (2), p.024501-024501
Main Authors: Kussainova, Dina, Mondal, Anirban, Young, Jeffrey M., Yue, Shuwen, Panagiotopoulos, Athanassios Z.
Format: Article
Language:English
Subjects:
Chemical potential
Computer simulation
Electrolytes
Electrostatics
Ideal gas
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Interaction models
Liquid phases
Molecular dynamics software
Molecular simulations
Molten salts
Physics
Polarizable force fields
Sodium chloride
Thermodynamic functions
Thermodynamic properties
Thermodynamic states and processes
Vapor pressure
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0012065