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Distinguishing Liquid from Solid by Atom Transport Coefficient Distribution: Predicting Melting Point of Ionic Liquids as an Example
Author(s) -
Xu Liancai,
Wang Guoqing,
Jiang Ling,
Chen Junli,
Huang Gailing,
Zhang Zhiqiang
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201700309
Subject(s) - molecular dynamics , atom (system on chip) , melting point , mean squared displacement , thermodynamics , phase (matter) , ionic liquid , phase transition , displacement (psychology) , materials science , distribution (mathematics) , ionic bonding , chemistry , chemical physics , computational chemistry , ion , physics , mathematics , organic chemistry , psychology , mathematical analysis , computer science , psychotherapist , embedded system , catalysis
We define a dynamics parameter, the atom transport coefficient D atom , which is extracted from molecular trajectory using the simple mean square displacement analysis. The D atom of a molecular system has a log‐normal distribution in a homogeneous phase, and the Mode of the log‐normal distribution presents an abrupt change between solid and liquid phase. The D atom can therefore serve as a practical probe for detecting phase transition, which has been validated by simulating melting points for a Lennard‐Jones model and three imidazolium‐based room temperature ionic liquids. Additionally, the molecular dynamics simulations for the melting points are crystal independent and force field non‐restricted. Thus, the presented use of D atom distribution is a new technique for phase transition studies.