Solvation of halogen ions in aqueous solutions at 500 K-600 K under 100 atm
文献类型：期刊论文
| 作者 | Shen Hao1,2; Hao Ting1,2; Zhang Feng-Shou1,2,3 |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2015-12-01 |
| 卷号 | 24页码:5 |
| 关键词 | water solution molecular dynamics simulation quantum chemical simulation high temperature and pressure |
| ISSN号 | 1674-1056 |
| DOI | 10.1088/1674-1056/24/12/123601 |
| 英文摘要 | Structural properties of the pure water and halogen solutions at high temperatures and pressures are studied by using the molecular dynamics simulations and quantum molecular simulations. The related characters are calculated as functions of temperature and pressure. The results show that the hydrogen bonded networks become looser as temperature increases, with the collapse of the traditional tetrahedral structure. It is similar to the concentration-dependent collapse in the NaCl solutions. However, adding other halogen elements has no further effects on the already weakly bonded water molecules. At the phase changing points, the process of hydration is evident for the bigger ions, so that the bigger the ion is, the smaller a cluster is formed. |
| WOS关键词 | WATER-MOLECULES ; PHASE-DIAGRAM ; SIMULATIONS ; DYNAMICS ; TEMPERATURE ; PRESSURE ; HYDRATION ; DENSITY ; AMBIENT ; ORDER |
| 资助项目 | National Natural Science Foundation of China[11025524] ; National Natural Science Foundation of China[11161130520] ; National Basic Research Program of China[2010CB832903] ; European Commission[269131] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000366977800020 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | National Natural Science Foundation of China ; National Basic Research Program of China ; European Commission |
| 源URL | [http://119.78.100.186/handle/113462/41282]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhang Feng-Shou |
| 作者单位 | 1.Beijing Normal Univ, Coll Nucl Sci & Technol, Minist Educ, Key Lab Beam Technol & Mat Modificat, Beijing 100875, Peoples R China 2.Beijing Radiat Ctr, Beijing 100875, Peoples R China 3.Ctr Theoret Nucl Phys, Natl Lab Heavy Ion Accelerator Lanzhou, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shen Hao,Hao Ting,Zhang Feng-Shou. Solvation of halogen ions in aqueous solutions at 500 K-600 K under 100 atm[J]. CHINESE PHYSICS B,2015,24:5. |
| APA | Shen Hao,Hao Ting,&Zhang Feng-Shou.(2015).Solvation of halogen ions in aqueous solutions at 500 K-600 K under 100 atm.CHINESE PHYSICS B,24,5. |
| MLA | Shen Hao,et al."Solvation of halogen ions in aqueous solutions at 500 K-600 K under 100 atm".CHINESE PHYSICS B 24(2015):5. |
入库方式： OAI收割
来源：近代物理研究所
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