Excess entropy scaling of diffusion in room-temperature ionic liquids

Excess entropy scaling relationships for diffusivity of ions in room-temperature ionic liquids are tested using molecular dynamics simulations for a model ionic liquid, dimethyl imidazolium chloride. The thermodynamic excess entropy of the single ions (estimated from the ion-ion pair correlation fun...

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Veröffentlicht in:The Journal of chemical physics 2010-06, Vol.132 (24), p.244502-244502-6
Hauptverfasser: Malvaldi, Marco, Chiappe, Cinzia
Format: Artikel
Sprache:eng
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Zusammenfassung:Excess entropy scaling relationships for diffusivity of ions in room-temperature ionic liquids are tested using molecular dynamics simulations for a model ionic liquid, dimethyl imidazolium chloride. The thermodynamic excess entropy of the single ions (estimated from the ion-ion pair correlation functions) is shown to be very strongly correlated with the diffusivity. An essential feature of these systems, the fact that the heavier and larger cation has a greater diffusivity with respect to the anion, is correctly captured by the excess entropy calculations, which estimates the diffusivity ratio between the two ions with noticeable precision.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.3431535