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题名: Microscopic Origin of the Deviation from Stokes-Einstein Behavior Observed in Dynamics of the KSCN Aqueous Solutions: A MD Simulation Study
作者: Zhang, Qiang1, 4;  Xie, Wenjun2;  Bian, HongTao3;  Gao, Yi Qin2;  Zheng, Junrong3;  Zhuang, Wei1
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2013-03-14
DOI: 10.1021/jp400441e
卷: 117, 期:10, 页:2992-3004
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Molecular dynamics simulations were carried out to investigate the microscopic origin of the deviation from Stokes-Einstein behavior observed in the dynamics of KSCN aqueous solutions. When the solution becomes more concentrated, the rotational mobilities of SCN- and water bifurcate significantly as also observed in the experimental ultrafast infrared measurements. The translational mobilities of different components, on the other hand, have similar concentration dependences. Furthermore, when concentrating the solution, the mobilities increase slightly first and then reduce afterward. Our simulations revealed that these phenomena observed in the dynamics originate from the ion assembling in the solution. The RDF and pair residence time analysis further suggest the ion pairing effect has significant contribution to the ion assembling. Results herein thus provide a microscopic insight on the origin of the ion assembling phenomenon and its connection with various experimentally observable dynamical phenomena in the ionic solutions.
关键词[WOS]: VIBRATIONAL-ENERGY TRANSFER ;  HYDROGEN-BOND KINETICS ;  MOLECULAR-DYNAMICS ;  ELECTROLYTE-SOLUTIONS ;  WATER REORIENTATION ;  LIQUID WATER ;  ROTATIONAL DIFFUSION ;  OSMOTIC COEFFICIENTS ;  CHLORIDE SOLUTIONS ;  CLUSTER FORMATION
语种: 英语
WOS记录号: WOS:000316308200019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137843
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.Peking Univ, Beijing Natl Lab Mol Sci, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
3.Rice Univ, Dept Chem, Houston, TX 77005 USA
4.Bohai Univ, Dept Chem, Jinzhou 121000, Peoples R China

Recommended Citation:
Zhang, Qiang,Xie, Wenjun,Bian, HongTao,et al. Microscopic Origin of the Deviation from Stokes-Einstein Behavior Observed in Dynamics of the KSCN Aqueous Solutions: A MD Simulation Study[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2013,117(10):2992-3004.
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