분자동역학을 이용한 액상과 기상계면에서의 열전도율 예측

Estimation of Thermal Conductivity at Liquid and Vapor Interface by Molecular Dynamics Simulation

This work applies the nonequilibrium molecular dynamics simulation method to study a Lennard-Jones liquid thin film suspended in the vapor and calculates the thermal conductivity by linear response function. As a preliminary test, the thermal conductivity of pure argon fluid are calculated by nonequilibrium molecular dynamics simulation. It is found that the thermal conductivity decrease with decreasing the density. When both argon liquid and vapor phase are present, the effects of the system temperature on the thermal conductivity are investigated. It can be seen that the thermal conductivity of liquid-vapor interface is constant with increasing the temperature