二元碳酸熔盐在氧化镍表面热物性的分子动力学模拟OA北大核心CSTPCD

Molecular dynamics(MD)simulations were conducted in this research to investigate the interface system between a binary carbonate molten salt and a nickel oxide slab.In this study,we elucidate the trends of interface thermal resistance,thermal conductivity,and viscosity with increasing temperature by analyzing the density distribution and radial distribution functions(RDF).We also compare the differences in properties between single-phase molten salt and molten salt near the slab.Simulation results show that the increase in temperature results in an expansion of ion distance and weakening of their Van Der Waals interactions and Coulombic interactions,making energy transition more difficult.Consequently,there is a decrease in interface thermal resistance and thermal conductivi-ty.Meanwhile,the viscosity decreases due to weaker interactions among ions as well as increased ener-gy and movement tendencies.