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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
KeywordIon Clustering Potassium Thiocyanate Ion-water Models
Source PublicationSCIENCE CHINA-CHEMISTRY
2014-12-01
DOI10.1007/s11426-014-5244-2
Volume57Issue:12Pages:1723-1730
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordMOLECULAR-DYNAMICS SIMULATIONS ; BIOMOLECULAR SIMULATIONS ; ELECTROLYTE SOLUTIONS ; HALIDE SOLUTIONS ; HYDRATION SHELL ; FORCE-FIELD ; FREE-ENERGY ; ALKALI ; REORIENTATION ; POTENTIALS
AbstractUsing 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.
Language英语
WOS IDWOS:000346047500015
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145764
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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