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

应用分子动力学模拟方法研究了气相簇形核和液相泡形核。模拟了硫酸/水蒸气混合体系的成核过程，计算了成核速率、形成自由能和临界核。我们用立方种子计算了异质成核。对于气泡成核，我们用两种不同的估计方法估计了成核速率，并找到了估计成核速率的最小系统尺寸。

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.