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题名: Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Water Interactions
作者: Liu, Cheng-Wen1;  Wang, Feng4;  Yang, Lijiang1;  Li, Xin-Zheng2;  Zheng, Wei-Jun3;  Gao, Yi Qin1
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2014-01-23
DOI: 10.1021/jp408439j
卷: 118, 期:3, 页:743-751
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: .How salts affect water structure is an important topic in many research fields. Salt-water clusters can be used as model systems to extract interaction information that is difficult to obtain directly from bulk solutions. In the present study, integrated tempering sampling(1,2) molecular dynamics (MD) are combined with quantum mechanics (QM) calculations to overcome the sampling problem in cluster structure searches. We used LiI(H2O)(n) and CsI(H2O) as representatives to investigate the microsolvation of ion pairs. It was found that Li+-I- and Cs+-I- ion pairs interact with water molecules in very different ways, and the corresponding salt-water clusters have distinctly different structures. LiI strongly affects water-water interactions, and the Lil(H2O) (n >= 5) clusters build around a Li+(H2O)(4) motif. CsI only slightly perturbs the water cluster structure, and CsI(H2O)(n) favors the clathrate-like structure when n = 18 or 20. Consistent with the law of "matching water affinities", Li+ and I- are more easily separated by solvent molecules than the Cs+-I- ion pair.
关键词[WOS]: AB-INITIO CALCULATIONS ;  NAI(H2O)(N) PHOTODISSOCIATION DYNAMICS ;  HYBRID DENSITY FUNCTIONALS ;  LOW-LYING FAMILIES ;  ALKALI-METAL IONS ;  SODIUM-CHLORIDE ;  DISPERSION CORRECTIONS ;  MOLECULAR CALCULATIONS ;  DISSOLVING MECHANISM ;  AQUEOUS-SOLUTIONS
语种: 英语
WOS记录号: WOS:000330252700011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145891
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.Peking Univ, Beijing Natl Lab Mol Sci, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing 100871, Peoples R China
2.Peking Univ, Sch Phys, Beijing 100871, Peoples R China
3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
4.Univ Arkansas, Dept Chem & Biochem, Fayetteville, AR 72701 USA

Recommended Citation:
Liu, Cheng-Wen,Wang, Feng,Yang, Lijiang,et al. Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Water Interactions[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2014,118(3):743-751.
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