聚合反应过程中的蒙特卡洛方法  

Review on the Monte Carlo method in polymerization processes

作　　者：刘睿[1] 陈曦[1] LIU Rui;CHEN Xi(State Key Laboratory of Industrial Control Technology,College of Control Science and Engineering,Zhejiang University,Hangzhou 310027,China)

机构地区：[1]浙江大学工业控制技术国家重点实验室,控制科学与工程学院,浙江杭州310027

出　　处：《高校化学工程学报》2021年第3期389-399,共11页Journal of Chemical Engineering of Chinese Universities

基　　金：国家重点研发计划(2017YFE0106700)。

摘　　要：蒙特卡洛(Monte Carlo)方法是一种统计性方法,以概率模型为基础,通过多次模拟实验推定未知特性量。将蒙特卡洛方法应用于聚合反应过程,可以完整地得到聚合物的微观结构信息,且建模简单,适用于复杂聚合反应机制的模拟,对产品性能优化、产率提升等有帮助作用。然而,蒙特卡洛方法在聚合反应过程的模拟以及聚合物微观信息的预测中计算速度慢,计算效率较低,因此,模拟的加速技术对提升该方法的有效性和实用性具有重要作用。今基于国内外已有研究成果和课题组的前期工作,对蒙特卡洛方法在聚合反应中的应用进行了详细阐述,并围绕聚合物微观质量指标预测进行了蒙特卡洛模拟加速算法的讨论。The Monte Carlo method is a statistical method that generates random numbers to obtain the final result according to the probabilities of various events through multiple simulations.With the Monte Carlo method,it is possible to simulate a polymerization process with complex kinetics and predict microscopic properties of a polymer.However,the simulation of polymerization process and prediction of polymer microscopic information by the Monte Carlo method are usually time-consuming.Acceleration of the Monte Carlo simulations for polymerization processes is of great importance.This work is to review the Monte Carlo method and its applications in polymerization processes.The acceleration algorithms of Monte Carlo methods for predicting polymer microscopic qualities are discussed.

关 键 词：蒙特卡洛方法 聚合反应过程 微观质量指标 模拟加速 

分 类 号：TQ316.3[化学工程—高聚物工业]