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Molecular dynamics simulation of the interfacial structure of [C(n)mim][PF6] adsorbed on a graphite surface: effects of temperature and alkyl chain length
Dou, Q.(窦强); Sha, M. L.(沙茂林); Fu, H. Y.(付海英); Wu, G. Z.(吴国忠)
2011
Source PublicationJOURNAL OF PHYSICS-CONDENSED MATTER
ISSN0953-8984
Volume23Issue:17
AbstractThe structures and diffusion behaviors of a series of ionic liquids [C(n)mim][PF6] (n = 1, 4, 8 and 12) on a graphite surface have been investigated by means of molecular dynamics simulation. It was found that three or four ordering layers of ionic liquids were formed near the graphite surface, and this layering structure was stable over the temperature range investigated. At the liquid/vacuum interface, the ionic liquid with a butyl chain had a monolayer ordering surface, while [C(8)mim][PF6] and [C(12)mim][PF6] exhibited a bilayer ordering with a polar domain sandwiched between two orientational nonpolar domains. More impressively, the simulated results showed that for the ionic liquids with alkyl chains longer than C-4, the adjacent alkyl chains in the whole film tended to be parallel to each other, with the imidazolium rings packed closely together. This indicated that the ionic liquids have a better regulated short-range structure than was previously expected. It was also found that both in the bottom layer and in the bulk region, the diffusion of the alkyl chains was much faster than that of the polar groups. However, as the alkyl chain length increased, the charge delocalization in the cation and the enhanced van der Waals interaction between the nonpolar groups contributed by reducing this difference in the diffusivity of major groups.
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000289555700003
Citation statistics
Cited Times:40[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/9551
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
Dou, Q.,Sha, M. L.,Fu, H. Y.,et al. Molecular dynamics simulation of the interfacial structure of [C(n)mim][PF6] adsorbed on a graphite surface: effects of temperature and alkyl chain length[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2011,23(17).
APA Dou, Q.,Sha, M. L.,Fu, H. Y.,&Wu, G. Z..(2011).Molecular dynamics simulation of the interfacial structure of [C(n)mim][PF6] adsorbed on a graphite surface: effects of temperature and alkyl chain length.JOURNAL OF PHYSICS-CONDENSED MATTER,23(17).
MLA Dou, Q.,et al."Molecular dynamics simulation of the interfacial structure of [C(n)mim][PF6] adsorbed on a graphite surface: effects of temperature and alkyl chain length".JOURNAL OF PHYSICS-CONDENSED MATTER 23.17(2011).
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