中山大学学报（自然科学版）（中英文）2024，Vol.63Issue(4)：141-148,8.DOI:10.13471/j.cnki.acta.snus.ZR20240051
二元碳酸熔盐在氧化镍表面热物性的分子动力学模拟
Molecular dynamics simulations of thermophysical properties of binary carbonate molten salt at nickel oxide surface
摘要
Abstract
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.关键词
碳酸熔盐燃料电池/熔盐/界面/分子动力学/热物性Key words
smolten carbonate fuel cell/molten salt/interface/molecular dynamic/thermophysical properties分类
化学化工引用本文复制引用
潘君晞,丁静,刘书乐..二元碳酸熔盐在氧化镍表面热物性的分子动力学模拟[J].中山大学学报（自然科学版）（中英文）,2024,63(4):141-148,8.基金项目
国家自然科学基金(52036011) （52036011）
