Coarse-grained molecular dynamic simulations of selected thermophysical properties for 1-Butyl-3-methylimidazolium hexafluorophosphate

Guillermo Reyes, Hugo Segura*, Andrés Mejía

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

4 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations have been performed to compute bulk density, interfacial density profile, surface tension, viscosity, molecular orientation and dynamic spatial-temporal correlation properties (i.e. radial distribution function, van Hove self-correlation function) of 1-butyl-3-methylimidazolium hexafluorophosphate (or [bmim][PF6]). The coarse-grained (CG) force field proposed by Barghava et al. (B.L. Barghava, R. Devane, M.L. Klein, S. Balasubramanian, Soft Matter 3 (2007) 1395-1400.) has been used in all MD simulations for describing the molecular interactions of [bmim][PF6]. The quoted CG model is given by the sum of intramolecular (namely, non-bonded and bending interactions) and intermolecular contributions (van der Waals and electrostatic forces). According to the predicted results, the CG force field considered in this work proved to be useful in describing the ionic liquid nano-scale structure, its dynamical behavior, the interfacial properties and reasonably predicted some macroscopic thermodynamic properties, showing a quantitative agreement with respect to literature data. An overprediction has been observed and discussed in the high temperature range for some physical properties.

Original languageEnglish
Pages (from-to)106-115
Number of pages10
JournalJournal of Molecular Liquids
Volume186
DOIs
Publication statusPublished - Oct 2013
MoE publication typeA1 Journal article-refereed

Keywords

  • [bmim][PF ]
  • Coarse grained potential
  • Ionic liquids
  • Molecular dynamics

Fingerprint

Dive into the research topics of 'Coarse-grained molecular dynamic simulations of selected thermophysical properties for 1-Butyl-3-methylimidazolium hexafluorophosphate'. Together they form a unique fingerprint.

Cite this