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On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I
Yan, Tianying; Wang, Yanting; Knox, Craig; Yan, TY , Nankai Univ, Inst New Energy Mat Chem, Tianjin 300071, Peoples R China
2010
发表期刊JOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
卷号114期号:20页码:6905-6921
摘要An electronically polarizable model, based on the AMBER nonpolarizable model, has been developed for the ionic liquid (IL) 1-ethyl-3-methyl-imidazolium nitrate (EMIM(+)/NO(3)(-)). Molecular dynamics simulation studies were then performed with both the polarizable and nonpolarizable models. These studies suggest EMIM(+) cations have a strong tendency to pack with their neighboring imidazolium rings nearly parallel to each other, bridged by hydrogen bonds to NO(3)(-) anions. Polarization has two key effects, (I) additional charge dipole and dipole dipole interactions enhance short-range electrostatic interactions and (2) screening reduces long-range electrostatic: interactions. As a result, the polarizable model exhibited enhanced hydrogen bonding compared to the nonpolarizable model, while the latter retained more ordered long-range spatial correlations than the former. Though EMIM(+) has a very short nonpolar ethyl tail group, spatial heterogeneity, previously observed with long:chain ILs, was observed in this system and has been quantified using the heterogeneity order parameter. The polarizable model was slightly more heterogeneous than the nonpolarizable model. The enhanced spatial heterogeneity of the polarizable model is again attributed to the stronger short-range electrostatic interactions,'which "push" the nonpolar tails away from the polar heads, leading to more aggregation and a strongly altered ionic packing pattern around NO3- as observed by a different anion anion center-of-mass partial radial distribution function g__ (r). Interestingly, both models seemed to "remember" the crystal structure even at temperatures significantly higher (similar to 90 K higher) than the melting point (311 K). Along with the results on the dynamical properties reported in the accompanying paper. the current study demonstrates that electronic polarizability is significant in ionic liquid systems.
部门归属[Yan, TY] Nankai Univ, Inst New Energy Mat Chem, Tianjin 300071, Peoples R China; [Yan, TY] Nankai Univ, Dept Chem Mat, Tianjin 300071, Peoples R China; [Wang, YT] Chinese Acad Sci, Key Lab Frontiers Theoret Phys, Inst Theoret Phys, Beijing 100190, Peoples R China; [Knox, C] Univ Utah, Ctr Biophys Modeling & Simulat, Salt Lake City, UT 84112 USA; [Knox, C] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA
关键词Molecular-dynamics Simulation 1 Kerr-effect Spectra 3-dimethylimidazolium Chloride Atom Force-field Wavelength-dependent Fluorescence Nanostructural Organization Computer-simulation Redox Processes Hydrogen-bond Molten-salts
学科领域Physics
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收录类别SCI
WOS记录号WOS:000277776800017
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被引频次:51[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/5103
专题理论物理所1978-2010年知识产出
通讯作者Yan, TY , Nankai Univ, Inst New Energy Mat Chem, Tianjin 300071, Peoples R China
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Yan, Tianying,Wang, Yanting,Knox, Craig,et al. On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2010,114(20):6905-6921.
APA Yan, Tianying,Wang, Yanting,Knox, Craig,&Yan, TY , Nankai Univ, Inst New Energy Mat Chem, Tianjin 300071, Peoples R China.(2010).On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I.JOURNAL OF PHYSICAL CHEMISTRY B,114(20),6905-6921.
MLA Yan, Tianying,et al."On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I".JOURNAL OF PHYSICAL CHEMISTRY B 114.20(2010):6905-6921.
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