Structure and dynamics of acetate anion-based ionic liquids from molecular dynamics study

被引：37

作者：

Chandran, Aneesh ^{[1
]}

Prakash, Karthigeyan ^{[1
]}

Senapati, Sanjib ^{[1
]}

机构：

[1] Indian Inst Technol, Dept Biotechnol, Madras 600036, Tamil Nadu, India

来源：

CHEMICAL PHYSICS | 2010年 / 374卷 / 1-3期

关键词：

Ionic liquids; Molecular dynamics simulations; Physicochemical properties; Dynamics; FORCE-FIELD; REVERSE MICELLES; CARBON-DIOXIDE; FLUE-GAS; IMIDAZOLIUM; SIMULATION; PYRIDINIUM; WATER; HEXAFLUOROPHOSPHATE; SPECTROSCOPY;

D O I：

10.1016/j.chemphys.2010.06.011

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：

Acetate anion-based ionic liquids (ILs) have found wide range of applications. The microstructure and dynamics of this IL family have not been clearly understood yet. We report molecular dynamics simulation results of three acetate anion-based ionic liquids that encompass the most common IL cations. Simulations are performed based on a set of proposed force field parameters for IL acetate anion which can be combined with existing parameters for IL cations to simulate large variety of ILs. The computed liquid density and IR spectral data for [BMIM][Ac] are found to match very well with available experimental results. The strong amino-group-associated interactions in [TMG][Ac] are seen to bring about higher cohesive energy density, stronger ion packing, and more restricted translational and rotational mobilities of the constituent ions. The IL anions are found to track the cation movements in all systems, implying that ions in ILs travel in pairs or clusters. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：46 / 54

页数：9

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