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题名: Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models
作者: Wang TianJun1;  Zhang RuiTing2;  Wu TianMin2;  Li HuanHuan2;  Zhuang Wei2
关键词: ion clustering ;  potassium thiocyanate ;  ion-water models
刊名: SCIENCE CHINA-CHEMISTRY
发表日期: 2014-12-01
DOI: 10.1007/s11426-014-5244-2
卷: 57, 期:12, 页:1723-1730
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
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.
关键词[WOS]: MOLECULAR-DYNAMICS SIMULATIONS ;  BIOMOLECULAR SIMULATIONS ;  ELECTROLYTE SOLUTIONS ;  HALIDE SOLUTIONS ;  HYDRATION SHELL ;  FORCE-FIELD ;  FREE-ENERGY ;  ALKALI ;  REORIENTATION ;  POTENTIALS
语种: 英语
WOS记录号: WOS:000346047500015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145764
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.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

Recommended Citation:
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.
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