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

Nuno M. Micaelo, António M. Baptists, Cláudio M. Soares

Research output: Contribution to journalArticle

119 Citations (Scopus)

Abstract

A united-atom model of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]) and 1-butyl-3-methylimidazolium nitrate ([BMIM][NO 3]) is developed in the framework of the GROMOS96 43A11 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, π 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.

Original languageEnglish
Pages (from-to)14444-14451
Number of pages8
JournalJournal of Physical Chemistry B
Volume110
Issue number29
DOIs
Publication statusPublished - 27 Jul 2006

Keywords

  • Vaporization
  • Viscosity
  • Compaction
  • Computer simulation
  • Diffusion
  • Enthalpy
  • Liquids
  • Molecular dynamics
  • Phase equilibria

Fingerprint Dive into the research topics of 'Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field'. Together they form a unique fingerprint.

Cite this