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Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models
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
2014-12-01
DOI10.1007/s11426-014-5244-2
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
关键词[WOS]MOLECULAR-DYNAMICS SIMULATIONS ; BIOMOLECULAR SIMULATIONS ; ELECTROLYTE SOLUTIONS ; HALIDE SOLUTIONS ; HYDRATION SHELL ; FORCE-FIELD ; FREE-ENERGY ; ALKALI ; REORIENTATION ; POTENTIALS
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.
语种英语
WOS记录号WOS:000346047500015
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145764
专题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
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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.
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