Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

Haimeng Wang; Ryan S DeFever; Yong Zhang; Fei Wu; Santanu Roy; Vyacheslav S Bryantsev; Claudio J Margulis; Edward J Maginn

doi:10.1063/5.0023225

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Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

Journal article

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Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides

Haimeng Wang, Ryan S DeFever, Yong Zhang, Fei Wu, Santanu Roy, Vyacheslav S Bryantsev, Claudio J Margulis and Edward J Maginn

The Journal of chemical physics, Vol.153(21), pp.214502-214502

12/07/2020

DOI: 10.1063/5.0023225

PMID: 33291915

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https://www.osti.gov/servlets/purl/1840172View

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Abstract

Results from extensive molecular dynamics simulations of molten LiCl, NaCl, KCl, and RbCl over a wide range of temperatures are reported. Comparison is made between the “Polarizable Ion Model” (PIM) and the non-polarizable “Rigid Ion Model” (RIM). Densities, self-diffusivities, shear viscosities, ionic conductivities, and thermal conductivities are computed and compared with experimental data. In addition, radial distribution functions are computed from ab initio molecular dynamics simulations and compared with the two sets of classical simulations as well as experimental data. The two classical models perform reasonably well at capturing structural and dynamic properties of the four molten alkali chlorides, both qualitatively and often quantitatively. With the singular exception of liquid density, for which the PIM is more accurate than the RIM, there are few clear trends to suggest that one model is more accurate than the other for the four alkali halide systems studied here.

Details

Title: Subtitle: Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides
Creators: Haimeng Wang - Department of Chemical and Biomolecular Engineering, University of Notre Dame
Ryan S DeFever - Department of Chemical and Biomolecular Engineering, University of Notre Dame
Yong Zhang - Department of Chemical and Biomolecular Engineering, University of Notre Dame
Fei Wu - Department of Chemistry, University of Iowa
Santanu Roy - Chemical Sciences Division, Oak Ridge National Laboratory
Vyacheslav S Bryantsev - Chemical Sciences Division, Oak Ridge National Laboratory
Claudio J Margulis - Department of Chemistry, University of Iowa
Edward J Maginn - Department of Chemical and Biomolecular Engineering, University of Notre Dame
Resource Type: Journal article
Publication Details: The Journal of chemical physics, Vol.153(21), pp.214502-214502
DOI: 10.1063/5.0023225
PMID: 33291915
NLM abbreviation: J Chem Phys
ISSN: 0021-9606
eISSN: 1089-7690
Number of pages: 13
Grant note: DE-AC05-00OR22725 / U.S. Department of Energy (https://doi.org/10.13039/100000015)
Date published: 12/07/2020
Academic Unit: Chemistry
Record Identifier: 9984216704402771

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