Estimation of diffusion coefficient at the interface between liquid and vapor phases using the equilibrium molecular dynamics simulation

분자 동역학 모사를 이용한 액상과 기상 계면에서의 확산계수의 예측

This work applies the equilibrium molecular dynamics simulation method to study a Lennard-Jones liquid thin film suspended in the vapor and calculates diffusion coefficients by Green-Kubo equation derived from Einstein relationship. As a preliminary test, the diffusion coefficients of the pure argon fluid are calculated by equilibrium molecular dynamics simulation. It is found that the diffusion coefficients increase with decreasing the density and increasing the temperature. When both argon liquid and vapor phases are present, the effects of the system temperature on the diffusion coefficient are investigated. It can be seen that the diffusion coefficient significantly increases with the temperature of the system.