Unrevealing the thermophysical properties and microstructural evolution of MgCl2-NaCl-KCl eutectic: FPMD simulations and experimental measurements
文献类型：期刊论文
| 作者 | Li, XJ; Li, N; Liu, WH; Tang, ZF; Wang, JQ |
| 刊名 | SOLAR ENERGY MATERIALS AND SOLAR CELLS
 |
| 出版日期 | 2020 |
| 卷号 | 210页码:- |
| 关键词 | MOLECULAR-DYNAMICS SIMULATIONS TOTAL-ENERGY CALCULATIONS TRANSPORT-PROPERTIES LOCAL STRUCTURES THERMAL-CONDUCTIVITY CORROSION BEHAVIOR MOLTEN CHLORIDE SHEAR VISCOSITY SALTS |
| ISSN号 | 0927-0248 |
| DOI | 10.1016/j.solmat.2020.110504 |
| 文献子类 | 期刊论文 |
| 英文摘要 | The first principle molecular dynamics (FPMD) simulations in combination with experimental measurements are applied to investigate the thermophysical properties and structural evolution of MgCl2-NaCl-KCl (MNK) eutectic. The densities, melting point, and enthalpy of fusion simulated by FPMD within NPT ensemble are consistent with experimental results. Besides, the thermal conductivity of molten MNK eutectic evaluated from FPMD simulations with NVT ensemble gives satisfactory result. Furthermore, the shear viscosities of MNK eutectic are deduced based on ion self-diffusion coefficients and solvodynamic radius, similar to the data estimated by additive contribution method. Eventually, the change rules of radial and angular distribution functions and structural factor of MNK eutectic during melting are revealed, and the melting mechanism is proposed from the evolution of polyhedral coordination structures. These results are heuristic in structure-activity relationship of MNK eutectic, which sheds insight for further development of efficient heat transfer and storage media through microstructure engineering. |
| 语种 | 英语 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/33259]  |
| 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.Chinese Acad Sci, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China 3.Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, XJ,Li, N,Liu, WH,et al. Unrevealing the thermophysical properties and microstructural evolution of MgCl2-NaCl-KCl eutectic: FPMD simulations and experimental measurements[J]. SOLAR ENERGY MATERIALS AND SOLAR CELLS,2020,210:-. |
| APA | Li, XJ,Li, N,Liu, WH,Tang, ZF,&Wang, JQ.(2020).Unrevealing the thermophysical properties and microstructural evolution of MgCl2-NaCl-KCl eutectic: FPMD simulations and experimental measurements.SOLAR ENERGY MATERIALS AND SOLAR CELLS,210,-. |
| MLA | Li, XJ,et al."Unrevealing the thermophysical properties and microstructural evolution of MgCl2-NaCl-KCl eutectic: FPMD simulations and experimental measurements".SOLAR ENERGY MATERIALS AND SOLAR CELLS 210(2020):-. |
入库方式： OAI收割
来源：上海应用物理研究所
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