Molecular dynamics study of the ionic conductivity of 1-n-butyl-3- methylimidazolium salts as ionic liquids

Sang Uck Lee; Jaehoon Jung; Young Kyu Han

doi:10.1016/j.cplett.2005.02.109

Molecular dynamics study of the ionic conductivity of 1-n-butyl-3- methylimidazolium salts as ionic liquids

Sang Uck Lee
, Jaehoon Jung
, Young Kyu Han

Department of Energy and Materials Engineering

LG Corporation

Research output: Contribution to journal › Article › peer-review

93 Scopus citations

Abstract

We have performed a molecular dynamics simulation to investigate the ionic conductivities of the 1-n-butyl-3-methylimidazolium salts [BMIM] ⁺[Anion]^- as ionic liquids, where the anions are PF6- and the fluorinated organic anions CF₃COO^-, C ₃F₇COO^-, CF3SO3-, and C4F9SO3-. We developed bonded force field parameters for the anions and applied them to the molecular dynamics simulations. The calculated ionic conductivities are qualitatively in good agreement with the experimental values, demonstrating that the volume and self-diffusion coefficient of ionic liquids are important factors in determining the ionic conductivity of ionic liquids.

Original language	English
Pages (from-to)	332-340
Number of pages	9
Journal	Chemical Physics Letters
Volume	406
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2005.02.109
State	Published - 2 May 2005

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title = "Molecular dynamics study of the ionic conductivity of 1-n-butyl-3- methylimidazolium salts as ionic liquids",

abstract = "We have performed a molecular dynamics simulation to investigate the ionic conductivities of the 1-n-butyl-3-methylimidazolium salts [BMIM] +[Anion]- as ionic liquids, where the anions are PF6- and the fluorinated organic anions CF3COO-, C 3F7COO-, CF3SO3-, and C4F9SO3-. We developed bonded force field parameters for the anions and applied them to the molecular dynamics simulations. The calculated ionic conductivities are qualitatively in good agreement with the experimental values, demonstrating that the volume and self-diffusion coefficient of ionic liquids are important factors in determining the ionic conductivity of ionic liquids.",

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T1 - Molecular dynamics study of the ionic conductivity of 1-n-butyl-3- methylimidazolium salts as ionic liquids

AU - Lee, Sang Uck

AU - Jung, Jaehoon

AU - Han, Young Kyu

PY - 2005/5/2

Y1 - 2005/5/2

N2 - We have performed a molecular dynamics simulation to investigate the ionic conductivities of the 1-n-butyl-3-methylimidazolium salts [BMIM] +[Anion]- as ionic liquids, where the anions are PF6- and the fluorinated organic anions CF3COO-, C 3F7COO-, CF3SO3-, and C4F9SO3-. We developed bonded force field parameters for the anions and applied them to the molecular dynamics simulations. The calculated ionic conductivities are qualitatively in good agreement with the experimental values, demonstrating that the volume and self-diffusion coefficient of ionic liquids are important factors in determining the ionic conductivity of ionic liquids.

AB - We have performed a molecular dynamics simulation to investigate the ionic conductivities of the 1-n-butyl-3-methylimidazolium salts [BMIM] +[Anion]- as ionic liquids, where the anions are PF6- and the fluorinated organic anions CF3COO-, C 3F7COO-, CF3SO3-, and C4F9SO3-. We developed bonded force field parameters for the anions and applied them to the molecular dynamics simulations. The calculated ionic conductivities are qualitatively in good agreement with the experimental values, demonstrating that the volume and self-diffusion coefficient of ionic liquids are important factors in determining the ionic conductivity of ionic liquids.

UR - https://www.scopus.com/pages/publications/16644388947

U2 - 10.1016/j.cplett.2005.02.109

DO - 10.1016/j.cplett.2005.02.109

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SN - 0009-2614

VL - 406

SP - 332

EP - 340

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Molecular dynamics study of the ionic conductivity of 1-n-butyl-3- methylimidazolium salts as ionic liquids

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