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

doi:10.1007/s11426-014-5244-2

	Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models
	Wang TianJun1 ; Zhang RuiTing 2; Wu TianMin 2; Li HuanHuan 2; Zhuang Wei 2
	2014-12
发表期刊	SCIENCE CHINA-CHEMISTRY (IF:10.4[JCR-2023],7.9[5-Year])
ISSN	1674-7291
卷号	57 期号:12 页码:1723-1730
发表状态	已发表
DOI	10.1007/s11426-014-5244-2
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.
关键词	ion clustering potassium thiocyanate ion-water models
收录类别	SCI ; EI
语种	英语
资助项目	National Key Scientific Instrument and Equipment Development Projects of China[2011YQ09000505]
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000346047500015
出版者	SCIENCE PRESS
EI入藏号	20144900300923
EI主题词	Computer simulation ; Energy transfer ; Molecular dynamics ; Solutions
EI分类号	Heat Transfer:641.2 ; Computer Applications:723.5 ; Chemistry:801 ; Physical Chemistry:801.4 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804
WOS关键词	MOLECULAR-DYNAMICS SIMULATIONS ; BIOMOLECULAR SIMULATIONS ; ELECTROLYTE SOLUTIONS ; HALIDE SOLUTIONS ; HYDRATION SHELL ; FORCE-FIELD ; FREE-ENERGY ; ALKALI ; REORIENTATION ; POTENTIALS
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/2357
专题	物质科学与技术学院物质科学与技术学院_博士生
通讯作者	Zhuang Wei
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
第一作者单位	物质科学与技术学院
第一作者的第一单位	物质科学与技术学院
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.