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
潘君晞 1丁静 1刘书乐1
作者信息
- 1. 中山大学材料科学与工程学院,广东 广州 510006
- 折叠
摘要
采用分子动力学模拟方法,研究了高温下碳酸钠、碳酸钾二元熔盐与氧化镍板的界面体系.研究得到了界面热阻、热导率和黏度等热物性随温度的变化规律,对比了不同温度下均相熔盐材料和界面处熔盐材料的热物性的差异,并且通过密度分布和径向分布函数揭示了热物性发生变化的微观机制.模拟结果显示:温度升高时,熔盐离子间距离增加,范德华力和库仑力相互作用减弱,使得离子间能量传递更加困难,界面热阻、熔盐热导率均下降;同时,熔盐黏度也因为相互作用减弱,熔盐离子自身振动能量增加、运动趋向增强而下降.
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引用本文复制引用
出版年
2024
国家科技期刊平台
NSTL
万方数据