A molecular dynamics study of the ionic liquid, choline acetate

被引：26

作者：

Willcox, Jon A. L. ^{[1
]}

Kim, Hyunjin ^{[1
]}

Kim, Hyung J. ^{[1
,2
,3
]}

机构：

[1] Carnegie Mellon Univ, Dept Chem, 4400 5th Ave, Pittsburgh, PA 15213 USA

[2] Korea Inst Adv Study, Sch Computat Sci, Seoul 02455, South Korea

[3] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 22期

基金：

美国安德鲁·梅隆基金会;

关键词：

GENERAL FORCE-FIELD; TRANSPORT-PROPERTIES; COMPUTER-SIMULATION; UNDERSTAND; AUTOMATION; GROMACS;

D O I：

10.1039/c6cp01031h

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：

Structural and dynamic properties of the ionic liquid (IL) choline acetate are studied using molecular dynamics (MD) simulations. The hydroxyl group of choline shows significant hydrogen-bonding interactions with the oxygen atoms of acetate. Nearly all choline cations are found to form a hydrogen bond with acetate anions at 400 K, while about 67% of cations participate in hydrogen-bonding interactions at 600 K. At 400 K, subdiffusive and prominent non-Gaussian behavior persist for t > 10 ns. At 600 K, the usual diffusion regime is obtained after a few hundred ps of subdiffusive behavior. Analysis of reorientational motions of acetate ions, particularly those of their short axes, indicates a high degree of dynamic heterogeneity, in agreement with previous work on different IL systems.

引用

页码：14850 / 14858

页数：9

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