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Molecular dynamics study of conductivity of ionic liquids: The Kohlrausch law

✍ Scribed by Jan Picálek; Jiří Kolafa

Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
256 KB
Volume
134
Category
Article
ISSN
0167-7322

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✦ Synopsis

A molecular dynamics simulation study is performed on the 1-butyl-3-methyl-imidazolium hexafluorophosphate (BMIMPF 6 ), 1-ethyl-3methylimidazolium hexa fluorophosphate (EMIMPF 6 ), and 1-butyl-3-methylimidazolium tetrafluoroborate (BMIMBF 4 ). Self-diffusion coefficients are computed at temperatures ranging from 300 to 420 K (depending on the compound) using the Nernst-Einstein relation. The resulting ionic conductivities based on assumption of independent ion migration are compared with ionic conductivities computed from the Nernst-Einstein relation for a macroscopic current, the ratio is in the range 0.5-0.8. Therefore there is only moderate correlation in ionic motion, but no pronounced clustering. The simulated ionic conductivities are lower than experimental, especially for full-atom force fields.

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