Monte Carlo Modeling of Free Radical Polymerization in Microflow Reactors

A Monte Carlo algorithm is developed to simulate the radical polymerization and copolymerization in microflow reactor. The algorithm couples the stochastic reaction process, based on Gillespie's theory, with material diffusion and flow. The simulation results agree well with the experimental kinetic data reported in the literature. The method can be used to predict the polymerization kinetics, molecular weight and molecular weight distribution, and composition and sequence length distribution (both instantaneous and cumulative) of the polymer products obtained from microflow reactors. The effects of various reaction parameters, such as flow rate, initial concentration, and temperature, on the polymerization kinetics are also discussed.