Simulating ion clustering in potassium thiocyanate aqueous solutions with various ion-water models
文献类型：期刊论文
| 作者 | Wang TianJun1; Zhang RuiTing2; Wu TianMin2; Li HuanHuan2; Zhuang Wei2 |
| 刊名 | science china-chemistry
 |
| 出版日期 | 2014-12-01 |
| 卷号 | 57期号:12页码:1723-1730 |
| 关键词 | ion clustering potassium thiocyanate ion-water models |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000346047500015 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145764]  |
| 专题 | 大连化学物理研究所_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 |
| 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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