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

HO Ni and J Wu and Z Sun and GM Lu and JG Yu, JOURNAL OF THERMAL SCIENCE, 29, 464-476 (2020).

DOI: 10.1007/s11630-020-1226-1

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 $$NO_2<^> - $$\enddocument, 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.

Return to Publications page