Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field

被引：124

作者：

Micaelo, Nuno M. ^{[1
]}

Baptista, Antonio M. ^{[1
]}

Soares, Claudio M. ^{[1
]}

机构：

[1] Univ Nova Lisboa, Inst Tecnol Quim & Biol, P-2781901 Oeiras, Portugal

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 29期

关键词：

D O I：

10.1021/jp061869s

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：

A united- atom model of 1- butyl- 3- methylimidazolium hexafluorophosphate ([ BMIM][PF6]) and 1- butyl- 3-methylimidazolium nitrate ([ BMIM][ NO3]) is developed in the framework of the GROMOS96 43Al(1) force field. These two ionic liquids are parametrized, and their equilibrium properties in the 298- 363 K temperature range are subjected to validation against known experimental properties, namely, density, self-diffusion, shear viscosity, and isothermal compressibility. The ionic radial/ spatial distributions, d interaction, gauche/ trans populations of the butyl tail, and enthalpies of vaporization are also reported. The properties obtained from the molecular dynamics simulations agree with experimental data and have the same temperature dependence. The strengths and weakness of our model are discussed.

引用

页码：14444 / 14451

页数：8

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