On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I

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	On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I
	Yan, TY ; Wang, YT ; Knox, C
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2010
卷号	114 期号:20 页码:6905
关键词	MOLECULAR-DYNAMICS SIMULATION KERR-EFFECT SPECTRA ATOM FORCE-FIELD WAVELENGTH-DEPENDENT FLUORESCENCE NANOSTRUCTURAL ORGANIZATION 1 COMPUTER-SIMULATION REDOX PROCESSES HYDROGEN-BOND MOLTEN-SALTS 3-DIMETHYLIMIDAZOLIUM CHLORIDE
ISSN号	1520-6106
通讯作者	Yan, TY (reprint author), Nankai Univ, Inst New Energy Mat Chem, Tianjin 300071, Peoples R China.
中文摘要	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.
收录类别	SCI
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/50241]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Yan, TY,Wang, YT,Knox, C. On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2010,114(20):6905.
APA	Yan, TY,Wang, YT,&Knox, C.(2010).On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I.JOURNAL OF PHYSICAL CHEMISTRY B,114(20),6905.
MLA	Yan, TY,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.