蒸发与凝结现象的分子动力学研究

采用分子动力学方法研究了气液共存体系的蒸发与凝结现象,模拟验证了经典理论对界面分子碰撞流率预测的有效性,并通过对气液界面上的相变微观过程的分析统计,获得了气相分子凝结的判据,以此为依据提出了采用分子动力学方法统计凝结的新方法,模拟计算了3个不同温度下氩的凝结系数,对不同温度条件下的分子动力学模拟表明,氩的凝结系数随系统温度的升高而减小。

Molecular Dynamics Study on Evaporation and Condensation

Evaporation and condensation in the liquid vapor coexistent system are studied with molecular dynamics simulations. The simulations validated the estimation of the incident flux in classical evaporation and condensation theory. Based on the statistical analysis of the microscopic information of phase transition at the liquid vapor interface, the criterion to distinguish the condensed molecule from the incident flux is presented. Consequently, a new method to estimate the condensation coefficient is given. The condensation coefficients at three temperatures are obtained by computer simulations. The molecular dynamics simulations for argon at different temperatures show that the condensation coefficient increases with the decrease of the system temperature.