Open AccessComparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides
Author(s) -
Haimeng Wang,
Ryan S. DeFever,
Yong Zhang,
Fei Wu,
Santanu Roy,
Vyacheslav S. Bryantsev,
Claudio J. Margulis,
Edward J. Maginn
Publication year - 2020
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0023225
Subject(s) - polarizability , alkali metal , molecular dynamics , halide , thermodynamics , ion , chemistry , ionic bonding , molten salt , chemical physics , materials science , computational chemistry , inorganic chemistry , molecule , physics , organic chemistry
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