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题名: Ion Pairing Kinetics Does not Necessarily Follow the Eigen-Tamm Mechanism
作者: Zhang, Qiang1, 2;  Zhang, Bing-bing2, 3;  Jiang, Ling2;  Zhuang, Wei2
关键词: Ion pairing ;  Eigen-Tamm model ;  Potential of mean force
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-12-01
DOI: 10.1063/1674-0068/26/06/694-700
卷: 26, 期:6, 页:694-700
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The most recognized and employed model of the solvation equilibration in the ionic solutions was proposed by Eigen and Tamm, in which there are four major states for an ion pair in the solution: the completely solvated state, 2SIP (double solvent separate ion pair), SIP (single solvent separate ion pair), and CIP (contact ion pair). Eigen and Tamm suggested that the transition from SIP to CIP is always the slowest step during the whole pairing process, due to a high free energy barrier between these two states. We carried out a series of potential of mean force calculations to study the pairing free energy profiles of two sets of model monoatomic 1:1 ion pairs 2.0:x and x:2.0. For 2.0:x pairs the free energy barrier between the SIP and CIP states is largely reduced due to the salvation shell water structure. For these pairs the SIP to CIP transition is thus not the slowest step in the ion pair formation course. This is a deviation from the Eigen-Tamm model.
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATION ;  BIOLOGICAL STRUCTURE ;  AQUEOUS-SOLUTIONS ;  WATER ;  HYDRATION ;  POTENTIALS ;  PROTEINS ;  ENERGY ;  MODEL
语种: 英语
WOS记录号: WOS:000330591600012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137961
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.Bohai Univ, Dept Chem, Jinzhou 121000, Peoples R China
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Zhengzhou Univ, Coll Chem & Mol Engn, Zhengzhou 450001, Peoples R China

Recommended Citation:
Zhang, Qiang,Zhang, Bing-bing,Jiang, Ling,et al. Ion Pairing Kinetics Does not Necessarily Follow the Eigen-Tamm Mechanism[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2013,26(6):694-700.
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