文献类型：期刊文献

中文题名：Influence of NO2^- on the Microscopic Structure and Physical Properties of the Binary Nitrate Salts: a Molecular Dynamics Simulation Study

英文题名：Influence of NO-2on the Microscopic Structure and Physical Properties of the Binary Nitrate Salts: a Molecular Dynamics Simulation Study

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

机构：[1]East China Univ Sci & Technol, Sch Resources & Environm Engn, Engn Res Ctr Resources Proc Engn, Minist Educ, Shanghai 200237, Peoples R China;[2]Qinghai Nationalities Univ, Sch Chem & Chem Engn, Xining 810007, Peoples R China

年份：2020

卷号：29

期号：2

起止页码：464

中文期刊名：Journal of Thermal Science

外文期刊名：JOURNAL OF THERMAL SCIENCE

收录：;EI(收录号：20201108285929);Scopus;WOS:【SCI-EXPANDED(收录号:WOS:000518506600015)】；CSCD:【CSCD2019_2020】；

基金：This project is supported by Grant 51774144 and U1407126 from the National Natural Science Foundation of China;Grant 2018YFC1903803 from the National Key R&D Program of China;The following local government funding also supported this project:Grant 2017-ZJ-727 and 2018-ZJ-738 from Applied basic research of Qinghai Province,Grant 2015-GX-Q19A from Capacity Building of Qinghai Engineering Research Center for Integrated Utilization of Salt Lake and the Fundamental Research Funds for the Central Universities。

语种：英文

中文关键词：molten;salt;molecular;dynamics;simulation;nitrate;nitrite

外文关键词：molten salt; molecular dynamics simulation; nitrate; nitrite

摘要：Molecular dynamics simulation method was used to study the influence of NO2^- on both the structure and properties of the binary nitrate salts(60 wt.% NaNO3 + 40 wt.% KNO3). The density and viscosity of the mixtures were experimentally measured and the simulation results met well with the experimental ones. The simulation results showed that, with the addition of NO2^-, the ionic clusters tended to loose and the mobilities of all the ions tended to increase. The density, viscosity, and heat capacity decreased while the thermal conductivity increased with the increase of NO2^- concentration. The correlation between the microscopic structure and physical properties of the mixtures were discussed and revealed.
Molecular dynamics simulation method was used to study the influence of on both the structure and properties of the binary nitrate salts (60 wt.% NaNO3 + 40 wt.% KNO3). The density and viscosity of the mixtures were experimentally measured and the simulation results met well with the experimental ones. The simulation results showed that, with the addition of $$NO_2<^> - $$\end{document}, the ionic clusters tended to loose and the mobilities of all the ions tended to increase. The density, viscosity, and heat capacity decreased while the thermal conductivity increased with the increase of +++ concentration. The correlation between the microscopic structure and physical properties of the mixtures were discussed and revealed.