Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid

Thomas Koller, Javier Ramos, Nuno M. Garrido, Andreas P. Frba, Ioannis Economou

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Three united-atom (UA) force fields are presented for the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, abbreviated as [EMIM] +[B(CN) 4]. The atomistic charges were calculated based on the restrained electrostatic potential (RESP) of the isolated ions (abbreviated as force field 1, FF-1) and the ensemble averaged RESP (EA-RESP) method from the most stable ion pair configurations obtained by MP2/6-31G*+ calculations (abbreviated as FF-2 and FF-3). Non-electrostatic parameters for both ions were taken from the literature and Lennard-Jones parameters for the [B(CN) 4] anion were fitted in two different ways to reproduce the experimental liquid density. Molecular dynamics (MD) simulations were performed over a wide temperature range to identify the effect of the electrostatic and non-electrostatic potential on the liquid density and on transport properties such as self-diffusion coefficient and viscosity. Predicted liquid densities for the three parameter sets deviate less than 0.5% from experimental data. The molecular mobility with FF-2 and FF-3 using reduced charge sets is appreciably faster than that obtained with FF-1. FF-3 presents a refined non-electrostatic potential that leads to a notable improvement in both transport properties when compared to experimental data.

Original languageEnglish
Pages (from-to)1115-1126
Number of pages12
JournalMolecular Physics
Volume110
Issue number11-12
DOIs
Publication statusPublished - 10 Jun 2012
Externally publishedYes

Fingerprint

Ionic Liquids
Density of liquids
Static Electricity
field theory (physics)
Electrostatics
Ions
Atoms
Transport properties
electrostatics
liquids
atoms
transport properties
Molecular Dynamics Simulation
Viscosity
ions
Anions
Molecular dynamics
Temperature
diffusion coefficient
Computer simulation

Keywords

  • electrostatic potential
  • force field development
  • ionic liquids
  • tetracyanoborate
  • united-atom model

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid. / Koller, Thomas; Ramos, Javier; Garrido, Nuno M.; Frba, Andreas P.; Economou, Ioannis.

In: Molecular Physics, Vol. 110, No. 11-12, 10.06.2012, p. 1115-1126.

Research output: Contribution to journalArticle

Koller, Thomas ; Ramos, Javier ; Garrido, Nuno M. ; Frba, Andreas P. ; Economou, Ioannis. / Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid. In: Molecular Physics. 2012 ; Vol. 110, No. 11-12. pp. 1115-1126.
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