Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models

	Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models
	Wang TianJun 1; Zhang RuiTing 2; Wu TianMin 2; Li HuanHuan 2; Zhuang Wei 2
刊名	science china-chemistry
	2014-12-01
卷号	57 期号:12 页码:1723-1730
关键词	ion clustering potassium thiocyanate ion-water models
英文摘要	using a molecular dynamics simulation technique, we compared several commonly used ion-water models to describe the microscopic structures and dynamics in kscn aqueous solutions. results are compared with observations of femtosecond infrared vibrational-energy transfer and anisotropy measurements. the jorgensen/tip4p model is found to provide the best reproduction of clustering properties such as percentage of clustered ions, cluster-size distribution, concentration dependence of the water, and ion-rotation time constants.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, multidisciplinary
研究领域[WOS]	chemistry
关键词[WOS]	molecular-dynamics simulations ; biomolecular simulations ; electrolyte solutions ; halide solutions ; hydration shell ; force-field ; free-energy ; alkali ; reorientation ; potentials
收录类别	SCI
语种	英语
WOS记录号	WOS:000346047500015
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145764]
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.Shanghai Tech Univ, Sch Phys Sci & Technol, Shanghai 200031, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Wang TianJun,Zhang RuiTing,Wu TianMin,et al. Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models[J]. science china-chemistry,2014,57(12):1723-1730.
APA	Wang TianJun,Zhang RuiTing,Wu TianMin,Li HuanHuan,&Zhuang Wei.(2014).Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models.science china-chemistry,57(12),1723-1730.
MLA	Wang TianJun,et al."Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models".science china-chemistry 57.12(2014):1723-1730.