Static and dynamic properties of ionic liquids

T. Koishi, S. Fujikawa

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

We performed molecular dynamics (MD) simulations of ionic liquids composed of 1-butyl-3-methylimidazolium ([bmim]) cation with PF6, NO 3 and Cl anions to determine their static and dynamic properties. Large-scale simulation of 4096 ion pairs (131,072 particles in [bmim]PF 6) was performed to estimate the system-size dependence of the static and dynamic properties. The diffusion constant, which is 100 times smaller than that of a normal liquid such as water, was estimated from long-time simulations. We also performed non-equilibrium MD simulations to determine the electrical conductivity. We obtained a nonlinear relationship between the electrical current and external electric field strength.

Original languageEnglish
Pages (from-to)1237-1242
Number of pages6
JournalMolecular Simulation
Volume36
Issue number15
DOIs
Publication statusPublished - Dec 1 2010
Externally publishedYes

Fingerprint

Ionic Liquid
Ionic Liquids
Dynamic Properties
Ionic liquids
dynamic characteristics
Molecular Dynamics Simulation
Molecular dynamics
Non-equilibrium Molecular Dynamics
Electrical Conductivity
Computer simulation
liquids
External Field
Anions
Cations
Electric Field
Simulation
Negative ions
simulation
Positive ions
Electric fields

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Static and dynamic properties of ionic liquids. / Koishi, T.; Fujikawa, S.

In: Molecular Simulation, Vol. 36, No. 15, 01.12.2010, p. 1237-1242.

Research output: Contribution to journalArticle

Koishi, T. ; Fujikawa, S. / Static and dynamic properties of ionic liquids. In: Molecular Simulation. 2010 ; Vol. 36, No. 15. pp. 1237-1242.
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