Molecular simulation of particles aggregation is a time-intensive computation. In this study, we have developed a computational methodology to simulate the aggregation and fragmentation of particles. Scaling relations are developed that can be used to decrease the number of primary particles towards minimization of the computation time. The developed methodology is applied to reproduce the experimental data of particles aggregation and fragmentation. Results show the capability of the proposed methodology to represent the experimental data. Then, the model is applied to predict the onset of precipitation, the amount of precipitated particles, and their particles size distribution. The simulation results are in agreement with the experimental data. The proposed simulation methodology and the scaling relations find applications in simulation of particles aggregation and fragmentation.

粒子聚集的分子模拟是一项耗时的计算。在这项研究中，我们开发了一种计算方法来模拟粒子的聚集和破碎。开发了比例关系，可用于减少初级粒子的数量，以最大程度地减少计算时间。所开发的方法学被用于再现颗粒聚集和破碎的实验数据。结果表明所提出的方法能够代表实验数据。然后，该模型可用于预测沉淀的开始，沉淀颗粒的数量及其粒径分布。仿真结果与实验数据吻合。