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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.
Ion-Cage Interpretation for the Structural and Dynamic Changes of Ionic Liquids under an External Electric Field
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
Language英语
KeywordMolten Sodium-chloride Molecular-dynamics Double-layer Differential Capacitance Electromagnetic-fields Electrolyte-solutions Transport-properties Computer-simulation Stokes-einstein Self-diffusion
AbstractIn 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).
2013
ISSN1520-6106
Volume117Issue:17Pages:5102-5112
Subject AreaPhysics
Indexed BySCI
Funding OrganizationNational 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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Cited Times:22[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/15370
Collection理论物理所科研产出_SCI论文
Corresponding AuthorWang, 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.
Recommended Citation
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.
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