Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate Ionic Liquid for the GROMOS Force Field

Nuno M Micaelo, António M Baptista, Claudio M Soares

J Phys Chem B. 2006 Jul 27;110(29):14444-51.

PMID: 16854154

Abstract:

A united-atom model of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF(6)]) and 1-butyl-3-methylimidazolium nitrate ([BMIM][NO(3)]) is developed in the framework of the GROMOS96 43A1(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, pi 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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP179075888	1-Butyl-3-methylimidazolium nitrate		179075-88-8	Price