Estimation of rate constants for polymerization based on Monte Carlo simulation

Abstract

The application of Monte Carlo method in estimating rate constants for polymerization was described. A general program for Monte Carlo simulation was determined first according to the elementary reactions, after which the rate constants could be automatically adjusted and optimized through comparing of experimental and simulated data with an error expression that meeted a given minimum criterion. Such a process made the rate constants to be estimated without kinetic model in advance. The technique was applied to estimate the rate constants of the bulk polymerization of styrene catalyzed by the rare earth catalyst. The estimated results showed the Monte Carlo method was feasible and effective for estimating rate constants in polymerization engineering.