Ion-Cage Interpretation for the Structural and Dynamic Changes of Ionic Liquids under an External Electric Field

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	Ion-Cage Interpretation for the Structural and Dynamic Changes of Ionic Liquids under an External Electric Field
	Wang, YT
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2013
卷号	117 期号:17 页码:5102-5112
关键词	MOLTEN SODIUM-CHLORIDE MOLECULAR-DYNAMICS DOUBLE-LAYER DIFFERENTIAL CAPACITANCE ELECTROMAGNETIC-FIELDS ELECTROLYTE-SOLUTIONS TRANSPORT-PROPERTIES COMPUTER-SIMULATION STOKES-EINSTEIN SELF-DIFFUSION
ISSN号	1520-6106
通讯作者	Wang, YT (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, 55 East Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China.
英文摘要	In many applications, Ionic liquids (ILs) work in a nonequilibrium steady state driven by an external electric field. However, how the electric field changes the structure and dynamics of ILs and its underlying mechanism still. remain poorly understood. In this paper, coarse-grained molecular dynamics simulations, were performed to investigate the structure and dynamics of 1-ethyl-3-methylimidaiolium nitrate ([EMIm][NO3]) under a static electric field. The Ion cage. structure was found to play an essential role in determining the structural and dynamic properties of the IL System. With a weak or moderate electric field (0-10(7) V/m), the external electric field is too weak to modify the ion Cage structure in an influential way and thus the changes of structural and dynamic properties are negligible. With a strong electric field (10(7)-10(9) V/m) applied, ion cages expand and deform apparently; leading to the increase of ion mobility and self diffusion coefficient with electric field, and the self diffusion of ions along the electric field becomes faster than the other two directions due to the anisotropic deformation of ion cages. In addition, the Einstein relation connecting diffusion and mobility breaks down at strong electric fields, and it also breaks down for a single ion species even at moderate electric fields (linear response region).
学科主题	Physics
收录类别	SCI
资助信息	National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS)
原文出处	http://dx.doi.org/10.1021/jp311017r
语种	英语
WOS记录号	WOS:000318536700040
公开日期	2014-04-25
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/15370]
专题	理论物理研究所_理论物理所1978-2010年知识产出
推荐引用方式 GB/T 7714	Wang, YT. Ion-Cage Interpretation for the Structural and Dynamic Changes of Ionic Liquids under an External Electric Field[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2013,117(17):5102-5112.
APA	Wang, YT.(2013).Ion-Cage Interpretation for the Structural and Dynamic Changes of Ionic Liquids under an External Electric Field.JOURNAL OF PHYSICAL CHEMISTRY B,117(17),5102-5112.
MLA	Wang, YT."Ion-Cage Interpretation for the Structural and Dynamic Changes of Ionic Liquids under an External Electric Field".JOURNAL OF PHYSICAL CHEMISTRY B 117.17(2013):5102-5112.