标题： 冰的均相成核的自由能景观对于单原子水模型 显示英文标题

标题： Free energy landscapes for homogeneous nucleation of ice for a monatomic water model

摘要： 我们在等压等温系综中使用MW单原子水势模拟220 K时过冷水的均质冰成核。 通过使用伞形采样进行蒙特卡洛模拟，以确定成核自由能垒。 我们发现吉布斯能曲线与经典成核理论预测的相对一致；成核的自由能垒被确定为约18 kT，临界晶核包含约85个冰粒子。 从过冷水生长得到的团簇主要是立方结构，而以预形成的亚临界立方或六方冰核开始则仅生长出该相的冰。 显示英文摘要

摘要： We simulate the homogeneous nucleation of ice from supercooled liquid water at 220 K in the isobaric-isothermal ensemble using the MW monatomic water potential. Monte Carlo simulations using umbrella sampling are performed in order to determine the nucleation free energy barrier. We find the Gibbs energy profile to be relatively consistent with that predicted by classical nucleation theory; the free energy barrier to nucleation was determined to be ~18 kT and the critical nucleus comprised ~85 ice particles. Growth from the supercooled liquid gives clusters that are predominantly cubic, whilst starting with a pre-formed subcritical nucleus of cubic or hexagonal ice results in the growth of predominantly that phase of ice only.