Journal article
SEM-Drude Model for the Accurate and Efficient Simulation of MgCl2–KCl Mixtures in the Condensed Phase
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.124(38), pp.7832-7842
09/24/2020
DOI: 10.1021/acs.jpca.0c06721
PMID: 32841019
Abstract
There is a long history of models that to different extents reproduce structural and dynamical properties of high-temperature molten salts. Whereas rigid ion models can work fairly well for some of the monovalent salts, polarizability is fundamentally important when small divalent or multivalent cations are combined with significantly polarizable anions such as Cl– to form networked liquids that display a first sharp diffraction peak. There are excellent polarizable ion models (PIMs) for these systems, but there has been little success with the less expensive Core–Shell type models, which are often described as unwieldy or difficult to fit. In this article, we present the Sharma–Emerson–Margulis (SEM)-Drude model for MgCl2/KCl mixtures that with the same ingredients used in the latest and most accurate PIM models overcome the aforementioned obstacles at significantly less computational cost; structural and dynamical properties are for all practical purposes very similar to what we obtain from the PIM but typical simulations can be more than 30 times faster. This has allowed us not only to expand our recent studies on the temperature and composition dependence of intermediate range order in MgCl2/KCl mixtures but also to access transport properties that were simply too costly to properly sample in our recently published studies.
Details
- Title: Subtitle
- SEM-Drude Model for the Accurate and Efficient Simulation of MgCl2–KCl Mixtures in the Condensed Phase
- Creators
- Shobha Sharma - Department of ChemistryMatthew S Emerson - Department of ChemistryFei Wu - Department of ChemistryHaimeng Wang - Department of Chemical and Biomolecular EngineeringEdward J Maginn - Department of Chemical and Biomolecular EngineeringClaudio J Margulis - Department of Chemistry
- Resource Type
- Journal article
- Publication Details
- The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.124(38), pp.7832-7842
- Publisher
- American Chemical Society
- DOI
- 10.1021/acs.jpca.0c06721
- PMID
- 32841019
- ISSN
- 1089-5639
- eISSN
- 1520-5215
- Grant note
- DOI: 10.13039/100006151, name: Basic Energy Sciences, award: DE-SC0012704
- Language
- English
- Date published
- 09/24/2020
- Academic Unit
- Chemistry
- Record Identifier
- 9984216692402771
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