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题名: Structural, Dynamic, and Transport Properties of Concentrated Aqueous Sodium Chloride Solutions under an External Static Electric Field
作者: Ren, G ;  Shi, R ;  Wang, YT
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
出版日期: 2014
卷号: 118, 期号:16, 页码:4404-4411
关键词: PARTICLE MESH EWALD ;  ELECTROLYTE-SOLUTIONS ;  OSMOTIC COEFFICIENTS ;  DIELECTRIC FRICTION ;  MOLECULAR SIMULATION ;  IONIC LIQUIDS ;  MONTE-CARLO ;  WATER ;  NACL ;  THERMODYNAMICS
学科分类: Physics
DOI: 10.1021/jp4118387
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: [Ren, Gan ;  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 the absence of an external electric field, it has already been known that ion clusters are formed instantaneously in moderately concentrated ionic solutions. In this work, we use molecular dynamics (MD) simulations to investigate the changes of structural, dynamic, and transport properties in a sodium chloride solution under an external electric field from the ion cluster perspective. Our MD simulation results indicate that, with a strong external electric field E (>= 0.1 V/nm) applied, ion clusters become smaller and less net charged, and the structures and dynamics as well as transport properties of the ion solution become anisotropic. The influence of the cluster structure and shell structure to transport properties was analyzed and the Einstein relation was found invalid in this system.
资助者: National Basic Research Program of China (973 Program) [2013CB932804]; National Natural Science Foundation of China [91227115, 11121403]; Hundred Talent Program of the 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:000335113600016
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15779
Appears in Collections:理论物理所2014年知识产出 _期刊论文

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Recommended Citation:
Ren, G,Shi, R,Wang, YT. Structural, Dynamic, and Transport Properties of Concentrated Aqueous Sodium Chloride Solutions under an External Static Electric Field[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2014,118(16):4404-4411.
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