Attributes | Values |
---|
rdf:type
| |
Description
| - 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
| |
http://linked.open...avai/riv/aktivita
| |
http://linked.open...avai/riv/aktivity
| |
http://linked.open...iv/cisloPeriodika
| |
http://linked.open...vai/riv/dodaniDat
| |
http://linked.open...aciTvurceVysledku
| |
http://linked.open.../riv/druhVysledku
| |
http://linked.open...iv/duvernostUdaju
| |
http://linked.open...titaPredkladatele
| |
http://linked.open...dnocenehoVysledku
| |
http://linked.open...ai/riv/idVysledku
| - RIV/60461373:22340/07:00019420
|
http://linked.open...riv/jazykVysledku
| |
http://linked.open.../riv/klicovaSlova
| - molecular dynamics; ionic liquid; diffusivity; conductivity; Kohlrausch law (en)
|
http://linked.open.../riv/klicoveSlovo
| |
http://linked.open...odStatuVydavatele
| |
http://linked.open...ontrolniKodProRIV
| |
http://linked.open...i/riv/nazevZdroje
| - JOURNAL OF MOLECULAR LIQUIDS
|
http://linked.open...in/vavai/riv/obor
| |
http://linked.open...ichTvurcuVysledku
| |
http://linked.open...cetTvurcuVysledku
| |
http://linked.open...vavai/riv/projekt
| |
http://linked.open...UplatneniVysledku
| |
http://linked.open...v/svazekPeriodika
| |
http://linked.open...iv/tvurceVysledku
| - Kolafa, Jiří
- Picálek, Jan
|
issn
| |
number of pages
| |
http://localhost/t...ganizacniJednotka
| |