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题名: Pairing preferences of the model mono-valence mono-atomic ions investigated by molecular simulation
作者: Zhang, Qiang1, 2;  Zhang, Ruiting1;  Zhao, Ying1;  Li, HuanHuan1;  Gao, Yi Qin3;  Zhuang, Wei1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-05-14
DOI: 10.1063/1.4874255
卷: 140, 期:18
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: We carried out a series of potential of mean force calculations to study the pairing preferences of a series of model mono-atomic 1:1 ions with evenly varied sizes. The probabilities of forming the contact ion pair (CIP) and the single water separate ion pair (SIP) were presented in the two-dimensional plots with respect to the ion sizes. The pairing preferences reflected in these plots largely agree with the empirical rule of matching ion sizes in the small and big size regions. In the region that the ion sizes are close to the size of the water molecule; however, a significant deviation from this conventional rule is observed. Our further analysis indicated that this deviation originates from the competition between CIP and the water bridging SIP state. The competition is mainly an enthalpy modulated phenomenon in which the existing of the water bridging plays a significant role. (C) 2014 AIP Publishing LLC.
关键词[WOS]: FOLGE CHEMISCHER RELAXATION ;  AQUEOUS-SOLUTIONS ;  DYNAMICS SIMULATIONS ;  FREE-ENERGY ;  COMPUTER-SIMULATIONS ;  HOFMEISTER SERIES ;  SALT-SOLUTIONS ;  LIQUID WATER ;  HYDRATION ;  BEHAVIOR
语种: 英语
WOS记录号: WOS:000336782700086
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145653
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.Bohai Univ, Dept Chem, Jinzhou 121000, Peoples R China
3.Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China

Recommended Citation:
Zhang, Qiang,Zhang, Ruiting,Zhao, Ying,et al. Pairing preferences of the model mono-valence mono-atomic ions investigated by molecular simulation[J]. JOURNAL OF CHEMICAL PHYSICS,2014,140(18).
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