Insight into dynamic interaction of molten MgCl2-NaCl-KCl with impurity water via FPMD simulations
文献类型：期刊论文
| 作者 | Li, XJ; Liu, WH; Tang, ZF; Xu, TR; Wang, JQ |
| 刊名 | JOURNAL OF MOLECULAR LIQUIDS
 |
| 出版日期 | 2020 |
| 卷号 | 314页码:- |
| 关键词 | THERMAL-ENERGY STORAGE NI-BASED ALLOYS SOLAR POWER-PLANTS MOLECULAR-DYNAMICS CHLORIDE SALTS CORROSION BEHAVIOR LOCAL STRUCTURES HEAT-TRANSFER FLUORIDE FLUIDS |
| ISSN号 | 0167-7322 |
| DOI | 10.1016/j.molliq.2020.113596 |
| 文献子类 | 期刊论文 |
| 英文摘要 | First principle molecular dynamics (FPMD) simulations are used to investigate the dynamic interaction of impurity water with molten MgCl2-NaCl-KCl which has emerged as one of attractive candidate salts for the generation Ill concentrated solar power plant. The energetic fluctuations, radial distribution functions, micro-morphologies of intermediates, vibrational characteristics, and ionic self-diffusion coefficients of hydrous MgCl2-NaCl-KCl (hMNK) systems at 773 K are demonstrated, respectively. It is conduded that the O2- will eventually tend to interact with Mg2+ regardless of the initial water distribution. Besides, the evolution of Mg-O interatomic distance over time is depicted, from which the shuttles of O2- in the coordination shell of Mg-centered polyhedrons are captured Furthermore, the simulated stretching vibration spectra of Mg-O and H-O bonds are comparable with experimental results, suggesting the powerful predictivity of FPMD. Overall, the water in molten hMNK promotes the migration of K+ rather than Na+, and the ionic transport properties depend on the water content and spatial distribution. And these FPMD results are heuristic in understanding the structure-activity relationship of molten hMNK, which sheds insight for the development of salt purification technology. (C) 2020 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/32941]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China 3.Chinese Acad Sci, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, XJ,Liu, WH,Tang, ZF,et al. Insight into dynamic interaction of molten MgCl2-NaCl-KCl with impurity water via FPMD simulations[J]. JOURNAL OF MOLECULAR LIQUIDS,2020,314:-. |
| APA | Li, XJ,Liu, WH,Tang, ZF,Xu, TR,&Wang, JQ.(2020).Insight into dynamic interaction of molten MgCl2-NaCl-KCl with impurity water via FPMD simulations.JOURNAL OF MOLECULAR LIQUIDS,314,-. |
| MLA | Li, XJ,et al."Insight into dynamic interaction of molten MgCl2-NaCl-KCl with impurity water via FPMD simulations".JOURNAL OF MOLECULAR LIQUIDS 314(2020):-. |
入库方式： OAI收割
来源：上海应用物理研究所
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