文献类型：期刊文献

英文题名：Molecular simulation of the structure and physical properties of alkali nitrate salts for thermal energy storage

作者：Ni, Haiou[1,2];Wu, Jie[1,2];Sun, Ze[1,2];Lu, Guimin[1,2];Yu, Jianguo[1,2]

机构：[1]East China Univ Sci & Technol, Sch Resources & Environm Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Natl Engn Res Ctr Integrated Utilizat Salt Lake R, Shanghai 200237, Peoples R China

年份：2019

卷号：136

起止页码：955

外文期刊名：RENEWABLE ENERGY

收录：;EI(收录号：20190606469261);WOS:【SCI-EXPANDED(收录号:WOS:000460847800083)】；

基金：The authors are grateful to the National Natural Science Foundation of China (Grant 51774144 and U1407126), the National Key R&D Program of China (No. 2018YFC1903803), Applied basic research of Qinghai Province (Grant 2017-ZJ-727 and 2018-ZJ-738), Capacity Building of Qinghai Engineering Research Center for Integrated Utilization of Salt Lake (Grant 2015-GX-Q19A), and the Fundamental Research Funds for the Central Universities.

语种：英文

外文关键词：Energy storage; Molecular dynamics simulation; Nitrate salts; Molten salt; Physical properties

摘要：Molecular dynamics simulation method with an improved flexible nitrate model was used in this paper to study the structure and properties of molten LiNO3, NaNO3, and KNO3. Both local structure and physical properties including densities, thermal conductivities, viscosities and heat capacities of the salts were simulated comprehensively. Different simulation methods were used and the results were compared with experimental data. The relationship between the structure and properties of the salts were discussed. Besides, a binary mixture of NaNO3 and KNO3 was also simulated to verify the applicability of the force field and simulation method for salt mixtures. The results indicate that the force field and simulation methods adopted in this paper work well in predicting the properties of both single nitrate salts and their mixtures. This paper did a basis job for further investigation into the simulation of nitrate salt mixtures used in thermal energy storage. (C) 2019 Elsevier Ltd. All rights reserved.