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

ITP OpenIR > 理论物理所2013年知识产出

	Ion-Cage Interpretation for the Structural and Dynamic Changes of Ionic Liquids under an External Electric Field
	Shi, R; Wang, YT; 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.
	2013
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY B
ISSN	1520-6106
卷号	117 期号:17 页码:5102-5112
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).
部门归属	[Shi, Rui; Wang, Yanting] Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China
关键词	Molten Sodium-chloride Molecular-dynamics Double-layer Differential Capacitance Electromagnetic-fields Electrolyte-solutions Transport-properties Computer-simulation Stokes-einstein Self-diffusion
学科领域	Physics
资助者	National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS) ; National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS) ; National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS) ; National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS)
URL	查看原文
收录类别	SCI
语种	英语
资助者	National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS) ; National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS) ; National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS) ; National Natural Science Foundation of China [10974208, 11121403]; Chinese Academy of Sciences (CAS)
WOS记录号	WOS:000318536700040
引用统计
文献类型	期刊论文
条目标识符	http://ir.itp.ac.cn/handle/311006/15370
专题	理论物理所2013年知识产出
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.
推荐引用方式 GB/T 7714	Shi, R,Wang, YT,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	Shi, R,Wang, YT,&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	Shi, R,et al."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.

条目包含的文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
Ion-Cage Interpretat（2826KB）			开放获取	使用许可	请求全文