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 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.3431535 |