Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 19, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3592530
Keywords
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Funding
- Japan Society for the Promotion of Science [21300111, 23651202]
- Ministry of Education, Culture, Sports, Science, and Technology [20038034, 20118002]
- Sheikh Saqr bin Mohammad al Qasimi Research Fellowship
- Grants-in-Aid for Scientific Research [23651202, 20118002, 20118001, 21300111, 20038034] Funding Source: KAKEN
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The rotational time correlation function (RTCF) of solute benzene molecules in the ionic liquid (1-butyl-3-methylimidazolium chloride) has been studied using classical molecular dynamics simulation. The effect of solvent charge on the functional form of RTCF was investigated by comparing four force fields for the solvent where the total charge on the anion and the cation was set to +/- 1e, +/-0.7e, +/-0.5e, and 0, respectively. For all three charged solvent models, the RTCF exhibits a longtime tail where the relaxation rate exhibits a significant slowdown. This feature is strengthened by higher solvent charges as well as lower temperatures, indicating the influence of the strong Coulom-bic fields arising from the solvent charges. The long-time tail is caused by the extraordinarily slow solvent structural relaxation of ionic liquids compared to the time scale of their local vibrational and librational dynamics. (C) 2011 American Institute of Physics. [doi:10.1063/1.3592530]
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