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题名: Ion-Cage Interpretation for the Structural and Dynamic Changes of Ionic Liquids under an External Electric Field
作者: Shi, R ;  Wang, YT
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
出版日期: 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
学科分类: Physics
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.
部门归属: [Shi, Rui; Wang, Yanting] Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, 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).
资助者: National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS)
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000318536700040
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15370
Appears in Collections:理论物理所2013年知识产出 _期刊论文

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Recommended Citation:
Shi, R,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.
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