Monte Carlo simulation of size-enlargement mechanisms in crystallization
Monte Carlo simulation of size-enlargement mechanisms in crystallization
复制标题
DOI：
10.1002/aic.690420708
复制
发表时间：
1996-07
期刊：
影响因子：
3.7
通讯作者：
J. P. Gooch;M. Hounslow
中科院分区：
文献类型：
--
作者：
J. P. Gooch;M. Hounslow
本文概述了一种模拟结晶过程的蒙特卡罗方法，它既是求解粒子数平衡方程(PBE)的一种替代方法，也是进行复杂到无法作为PBE求解的多坐标模拟的一种方法。首先，针对间歇和连续体系，模拟了具有不同成核、生长和聚集组合的简单情况。将这些测试算例的结果与分析和数值结果进行了比较，显示出很好的一致性。文中还讨论了两种同时具有增长率、色散和聚集的情况下的新结果。根据这些结果，提出了一个新的假设来解释在连续结晶过程中观察到的较大晶体的聚集度降低的现象。模拟表明，这种实验观察可能是由于小的、生长缓慢的晶体被较大的、快速生长的晶体吞噬所致。
This article outlines a Monte Carlo approach for simulating crystallization processes both as an alternative to solving the population balance equations (PBE) and as a way of conducting multicoordinate simulations that are too complex to be solved as PBEs. First, simple cases with different combinations of nucleation, growth and aggregation are simulated for batch and continuous systems. The comparison of the results of these test cases with analytical and numerical results shows excellent agreement. New results for two cases with simultaneous growth rate dispersion and aggregation are also discussed. From these results, a new hypothesis is proposed to explain the observed reduction in the degree of aggregation for larger crystals in the continuous crystallization of potassium sulfate. The simulations show that this experimental observation may be caused by small, slow-growing crystals being swallowed by larger, fast-growing ones.