Nano-scale Analysis of Vapor-Liquid/Liquid-Vapor Nucleation by Molecular Dynamics Simulations

采用分子动力学方法模拟汽相团簇成核和液相气泡成核。对于团簇成核，模拟了硫酸/水蒸气混合物体系，估算了成核速率、形成自由能和临界成核。我们计算了一个立方晶种的异质成核。对于气泡成核，我们估计的成核率，通过使用两种不同的估计，并找到了最小的系统尺寸估计的成核率。

Molecular dynamics simulations are applied to cluster nucleation in vapor phase and bubble nucleation in liquid phase. For cluster nucleation a sulfuric acid / water vapor mixture system were simulated and nucleation rate, formation free energy, and critical nucleus were estimated. We calculated a heterogeneous nucleation with a cubic seed. For bubble nucleation we estimated the nucleation rate by using two different estimations and found the minimum system size for estimating the nucleation rate.