Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell'Aquila, I-67100 L'Aquila, Italy.
J Chem Phys. 2016 Dec 7;145(21):211913. doi: 10.1063/1.4962757.
We implemented a kinetic Monte Carlo computer simulation of the nucleation process in the framework of the coarse grained scenario of the Classical Nucleation Theory (CNT). The computational approach is efficient for a wide range of temperatures and sample sizes and provides a reliable simulation of the stochastic process. The results for the nucleation rate are in agreement with the CNT predictions based on the stationary solution of the set of differential equations for the continuous variables representing the average population distribution of nuclei size. Time dependent nucleation behavior can also be simulated with results in agreement with previous approaches. The method, here established for the case in which the excess free-energy of a crystalline nucleus is a smooth-function of the size, can be particularly useful when more complex descriptions are required.
我们在粗粒化的经典成核理论（CNT）框架内实现了成核过程的动力学蒙特卡罗计算机模拟。该计算方法在很宽的温度和样本尺寸范围内都非常有效，并能可靠地模拟随机过程。成核率的结果与基于连续变量的差分方程集的稳定解的 CNT 预测一致，这些连续变量代表核尺寸的平均种群分布。也可以用与以前的方法一致的结果来模拟随时间变化的成核行为。该方法是针对晶核的过剩自由能是大小的光滑函数的情况建立的，当需要更复杂的描述时，它可能特别有用。
