Properties of pure water and sodium chloride solutions at high temperatures and pressures: a simulation study
文献类型：期刊论文
| 作者 | Shen, Hao1,2; Hao, Ting1,2; Wen, Jing1,2; Tan, Rong-Ri1,2; Zhang, Feng-Shou1,2,3 |
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2015-12-12 |
| 卷号 | 41页码:1488-1494 |
| 关键词 | quantum chemical simulation molecular dynamics simulation high temperature and pressure water solution NaCl |
| ISSN号 | 0892-7022 |
| DOI | 10.1080/08927022.2014.992019 |
| 英文摘要 | The structural and thermodynamic properties of pure water and sodium chloride solutions at high temperatures and pressures are studied by using molecular dynamics simulations and quantum molecular simulations. Properties are calculated as functions of temperature and pressure. The results show that the structure of pure water becomes looser as temperature increases from 298 to 400K, with the collapse of the traditional tetrahedral structure. For sodium chloride solutions, the same collapse is also found with the increased concentration. Moreover, a critical point for the diffusion coefficient of [GRAPHICS] and [GRAPHICS] is evident when the temperature increases linearly under 100atm. At the critical points, the ions are abnormally clustered, due to the weakly hydrogen-bonded water molecules. The cluster size of the ions is synchronous with the corresponding diffusion coefficients. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; TIGHT-BINDING METHOD ; AQUEOUS-SOLUTIONS ; ION HYDRATION ; LIQUID WATER ; 683 K ; DYNAMICS ; MOLECULES ; DILUTION ; MODELS |
| 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 Commissions[269131] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000361488500005 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 资助机构 | National Natural Science Foundation of China ; National Basic Research Program of China ; European Commissions |
| 源URL | [http://119.78.100.186/handle/113462/40697]  |
| 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, Key Lab Beam Technol & Mat Modificat, Minist Educ, Beijing 100875, Peoples R China 2.Beijing Radiat Ctr, Beijing 100875, Peoples R China 3.Natl Lab Heavy Ion Accelerator Lanzhou, Ctr Theoret Nucl Phys, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shen, Hao,Hao, Ting,Wen, Jing,et al. Properties of pure water and sodium chloride solutions at high temperatures and pressures: a simulation study[J]. MOLECULAR SIMULATION,2015,41:1488-1494. |
| APA | Shen, Hao,Hao, Ting,Wen, Jing,Tan, Rong-Ri,&Zhang, Feng-Shou.(2015).Properties of pure water and sodium chloride solutions at high temperatures and pressures: a simulation study.MOLECULAR SIMULATION,41,1488-1494. |
| MLA | Shen, Hao,et al."Properties of pure water and sodium chloride solutions at high temperatures and pressures: a simulation study".MOLECULAR SIMULATION 41(2015):1488-1494. |
入库方式： OAI收割
来源：近代物理研究所
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