TY - JOUR
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 - http://www.scopus.com/inward/record.url?scp=16644388947&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2005.02.109
DO - 10.1016/j.cplett.2005.02.109
M3 - Article
AN - SCOPUS:16644388947
SN - 0009-2614
VL - 406
SP - 332
EP - 340
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -