Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models
2014-12
发表期刊SCIENCE CHINA-CHEMISTRY (IF:10.4[JCR-2023],7.9[5-Year])
ISSN1674-7291
卷号57期号:12页码:1723-1730
发表状态已发表
DOI10.1007/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
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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
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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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