Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Water Interactions

	Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Water Interactions
	Liu, Cheng-Wen 1; Wang, Feng 4; Yang, Lijiang 1; Li, Xin-Zheng 2; Zheng, Wei-Jun 3; Gao, Yi Qin 1
刊名	journal of physical chemistry b
	2014-01-23
卷号	118 期号:3 页码:743-751
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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical
研究领域[WOS]	chemistry
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000330252700011
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145891]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 GB/T 7714	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.
APA	Liu, Cheng-Wen,Wang, Feng,Yang, Lijiang,Li, Xin-Zheng,Zheng, Wei-Jun,&Gao, Yi Qin.(2014).Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Water Interactions.journal of physical chemistry b,118(3),743-751.
MLA	Liu, Cheng-Wen,et al."Stable Salt-Water Cluster Structures Reflect the Delicate Competition between Ion-Water and Water-Water Interactions".journal of physical chemistry b 118.3(2014):743-751.