Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra

被引：68

作者：

Wendler, Katharina ^{[2
]}

Brehm, Martin ^{[3
]}

Malberg, Friedrich ^{[3
]}

Kirchner, Barbara ^{[3
]}

Delle Site, Luigi ^{[1
]}

机构：

[1] Free Univ Berlin, Inst Math, D-14195 Berlin, Germany

[2] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

[3] Univ Leipzig, D-04103 Leipzig, Germany

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2012年 / 8卷 / 05期

关键词：

INITIO MOLECULAR-DYNAMICS; CAR-PARRINELLO SIMULATIONS; AB-INITIO; HYDROGEN-BONDS; TRANSPORT-PROPERTIES; INFRARED-SPECTRA; TEMPERATURE; RAMAN; ENERGY; HEXAFLUOROPHOSPHATE;

D O I：

10.1021/ct300152t

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Power spectra of several imidazolium-based ionic liquids, 1,3-dimethylimidazolium chloride, 1-ethyl-3methylimidazolium thiocyanate, 1-ethyl-3-methylimidazolium dicyanamide 5, 1-butyl-3-methylimidazolium chloride, 1-butyl-3-methylimidazolium thiocyanate, and 1-butyl-3-methylimidazolium dicyanamide, are presented based on ab initio molecular dynamics simulations. They provide an alternative tool of analysis of several electronic structure-based properties, in particular, those related to the strength of hydrogen bonding in liquids. Moreover, they can be employed to interpret experimental IR or Raman spectra, avoiding the additional calculations required for theoretical IR or Raman spectra. The obtained power spectra are shown to be in good agreement with experimental spectra, and electronic structure properties related to them are analyzed. Further, there are indications for a locality of the power spectra on a relatively short time scale of approximate to 10 ps or system size of about 8 ion pairs as already speculated in previous work.

引用

页码：1570 / 1579

页数：10

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