自由基聚合反应的Monte Carlo模拟方法

本文将化学反应动力学的MonteCarlo模拟方法运用到引发剂引发的自由基聚合反应的非稳态动力学,针对自由基聚合反应动力学数值模拟所特有的"无伸缩问题",采用"偏倚抽样法"解决了MonteCarlo模拟中的"无伸缩问题",模拟结果与非稳态动力学解的结果完全一致,此算法易推广到研究更复杂的自由基聚合反应体系。

Monte Carlo Simulation Method of Radical Polymerization

t In this paper, the unsteady state kinetic problems of initiated free-radical polymerisation are studied by means of Monte Carlo simulation method. The peculiar "None Stretching Problem", which is accompanied with the numerical solution of the kinetic equation of free-radical polymerization, was solved by using the biased sampling method in the Monte Carlo simulation. The results of Monte Carlo simulation are in agreement with those of analytical solution of the unsteady state kinetic equation. Because of the simple character of Monte Carlo algorithm, the Monte Carlo method can be easily extended to treat the system of free-radical polymerization with a higher complexity.