https://scholars.lib.ntu.edu.tw/handle/123456789/576283
標題: | Finite-size effects on thermal property predictions of molten salts | 作者: | Pan G Ding J Chen P Yan H Du Y Lee D.-J Lu Y. DUU-JONG LEE |
關鍵字: | Forecasting; Fused salts; Heat storage; Molecular dynamics; Phonons; Potash; Potassium Nitrate; Size determination; Sodium chloride; Sodium nitrate; Viscosity; Concentrated solar power; Equilibrium molecular dynamics; Operating temperature; Phonon-phonon scattering; Property predictions; Reverse nonequilibrium molecular dynamics; Thermal storage system; Viscosity prediction; Thermal conductivity | 公開日期: | 2021 | 卷: | 221 | 來源出版物: | Solar Energy Materials and Solar Cells | 摘要: | It is of great importance to obtain the accurate thermal properties of molten salts over the entire operating temperature for system design in concentrated solar power or other thermal storage systems. In this work, we explore size effects on density, viscosity and thermal conductivity predictions of molten nitrate and chloride salts by molecular dynamics. Equilibrium molecular dynamics and reverse nonequilibrium molecular dynamics methods are applied to calculate thermal conductivities of NaNO3 and NaCl regarding different simulation cell sizes at the specific temperatures to study size effects on thermal conductivity predictions of melts. The results show that the size effects are neglected on density and viscosity predictions while a linear positive relationship between 1/λ and 1/Lz is found in the reverse nonequilibrium molecular dynamics method. Through analyzing the phenomenon from a view of microstructure, phonon-phonon-scattering rates are found to be the key factors. The influences of temperature and particle species on size effects are further discussed. Subsequently, appropriate simulation cell sizes are selected for NaNO3, KNO3 and Hitec salt, and the calculated thermal properties are in good agreement with the experimental values. The mean relative errors and fitting formula for density, thermal conductivity, and viscosity for the three salts are also obtained. ? 2020 Elsevier B.V. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85096901309&doi=10.1016%2fj.solmat.2020.110884&partnerID=40&md5=207d1c151bbe52b7b038f905ae8579d3 https://scholars.lib.ntu.edu.tw/handle/123456789/576283 |
ISSN: | 9270248 | DOI: | 10.1016/j.solmat.2020.110884 |
顯示於: | 化學工程學系 |
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