Lennard-Jones Lecture 2017*

被引：0
|
作者：
Lynden-Bell, R. M. [1 ]
机构：
[1] Univ Cambridge, Dept Chem, Cambridge, England
来源：
MOLECULAR PHYSICS | 2018年 / 116卷 / 15-16期
关键词：
Ionic liquids; atomistic simulation; solvation; KERR-EFFECT SPECTRA; IONIC LIQUIDS; MOLECULAR-DYNAMICS; INTERMOLECULAR DYNAMICS; DIMETHYLIMIDAZOLIUM; POLARIZABILITY; SIMULATIONS; SOLVENTS;
D O I：
10.1080/00268976.2018.1431409
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Some examples of the use of molecular dynamics simulation to study solutions of small molecules in ionic liquids are discussed. It is shown that electrostatic forces, while not the dominant solute-solvent interaction, determine the local solute environment. The solubility of aromatics and the changes in the spectra of low-frequency intermolecular vibrations in two related ionic liquids (one dicationic and one monocationic) are compared with experimental results and related to the local environment. [GRAPHICS] .
引用
收藏
页码：1915 / 1920
页数：6
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