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
ISSN1520-6106
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)
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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
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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.
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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.
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