Liquid Structure of the Ionic Liquid, 1-Methyl-4-cyanopyridinium Bis{(trifluoromethyl)sulfonyl}imide Determined from Neutron Scattering and Molecular Dynamics Simulations

详细信息    查看全文

• 作者：Christopher Hardacre ; John D. Holbrey ; Claire L. Mullan ; Mark Nieuwenhuyzen ; Tristan G. A. Youngs ; Daniel T. Bowron
• 刊名：Journal of Physical Chemistry B
• 出版年：2008
• 出版时间：July 10, 2008
• 年：2008
• 卷：112
• 期：27
• 页码：8049 - 8056
• 全文大小：1324K
• 年卷期：v.112,no.27(July 10, 2008)
• ISSN：1520-5207

文摘

The liquid structure of 1-methyl-4-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide, a prototypical ionic liquid containing an electron-withdrawing group on the cation, has been investigated at 368 K. Experimental neutron scattering combined with empirical potential structure refinement analysis of the data and classical molecular dynamics simulations have been used to probe the liquid structure in detail. Both techniques generated highly consistent results that provide valuable validation of the force fields and refinement approaches. A significant degree of apparent charge ordering is found in the liquid structure, although the nonspherical shape of the ions results in interpenetration of cations into the first shell of adjacent cations, with much shorter closest contact distances than the averaged center-of-mass cation−cation and cation−anion separations.