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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]) |
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...
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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 |
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. |
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