Gradient Copolymers by ATRP in Semibatch Reactors: Dynamic Monte Carlo Simulation

Abstract

Abstract We developed a dynamic Monte Carlo model for ATRP in semibatch reactors. Semibatch reactors can be used to produce gradient copolymers even if the difference between the reactivity ratios of the comonomers is not significant by using different comonomer feed policies. The model was used to predict average molecular weights, polydispersity index, copolymer composition and complete distributions of molecular weight, chemical composition, and comonomer sequence length at any polymerization time. Two case studies, poly[styrene ‐co‐ (methyl methacrylate)] and poly[acrylonitrile ‐co ‐(methyl methacrylate)], were chosen to demonstrate the effect of comonomer feed compositions on the final chemical composition distribution of the copolymer. magnified image