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 w...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.展开更多
基金This project is supported by Grant 51774144 and U1407126 from the National Natural Science Foundation of ChinaGrant 2018YFC1903803 from the National Key R&D Program of ChinaThe 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。
文摘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.
