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  • Provedli jsme molekulárně-dynamickou studii hexafluorofosforečnanu 1-butyl-3-methyl-imidazolia, hexafluorofosforečnanu 1-ethyl-3-methyl-imidazoliaa a tetrafluoroboritanu 1-butyl-3-methylimidazolia. Autodifuzní koeficienty byly spočteny v rozsahu teplot 300--420 K (v závislosti na látce) pomocí Nernstova-Einsteinova vztahu. Výsledné iontové vodivosti založené na předpokladu nezávislé migrace iontů jsme srovnali s iontovými vodivostmi vypočtenými pomocí Nernstova-Einsteinova vztahu pro makroskopický proud, poměr je v rozsahu 0.5--0.8. Korelace iontových pohybů je tedy pouze mírná, neexistuje významné klastrování iontů. Simulované iontové vodivostijsou menší než experimentální, zvláště pro full-atom silová pole. (cs)
  • A molecular dynamics simulation study is performed on the 1-butyl-3-methyl-imidazolium hexafluorophosphate (BMIMPF6), 1-ethyl-3-methylimidazolium hexa fluorophosphate (EMIMPF6), and 1-butyl-3-methylimidazolium tetrafluoroborate (BMIMBF4). 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.
  • A molecular dynamics simulation study is performed on the 1-butyl-3-methyl-imidazolium hexafluorophosphate (BMIMPF6), 1-ethyl-3-methylimidazolium hexa fluorophosphate (EMIMPF6), and 1-butyl-3-methylimidazolium tetrafluoroborate (BMIMBF4). 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. (en)
Title
  • Molecular dynamics study of conductivity of ionic liquids: The Kohlrausch law
  • Molecular dynamics study of conductivity of ionic liquids: The Kohlrausch law (en)
  • Molekulárně-dynamická studie iontových tekutin: Kohlrauschův zákon (cs)
skos:prefLabel
  • Molecular dynamics study of conductivity of ionic liquids: The Kohlrausch law
  • Molecular dynamics study of conductivity of ionic liquids: The Kohlrausch law (en)
  • Molekulárně-dynamická studie iontových tekutin: Kohlrauschův zákon (cs)
skos:notation
  • RIV/60461373:22340/07:00019420!RIV08-MSM-22340___
http://linked.open.../vavai/riv/strany
  • 29-33
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(LC512)
http://linked.open...iv/cisloPeriodika
  • 1-3
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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  • 434849
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  • RIV/60461373:22340/07:00019420
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  • molecular dynamics; ionic liquid; diffusivity; conductivity; Kohlrausch law (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • BE - Belgické království
http://linked.open...ontrolniKodProRIV
  • [5A5EBE5FCCB8]
http://linked.open...i/riv/nazevZdroje
  • JOURNAL OF MOLECULAR LIQUIDS
http://linked.open...in/vavai/riv/obor
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http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 134
http://linked.open...iv/tvurceVysledku
  • Kolafa, Jiří
  • Picálek, Jan
issn
  • 0167-7322
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  • 22340
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