COMPOSITIONAL HETEROGENEITY IN POLYMERS - COMPUTER-SIMULATION APPROACHES

A family of computer programs (called PODIS) has been written that permits compositional heterogeneity in copolymers to be directly computed. Different sources of compositional heterogeneity have been specifically addressed by separate programs. Included in the treatments are statistical heterogeneity, conversion heterogeneity, multistate heterogeneity, and compositional heterogeneity due to fluctuations in polymerization process parameters. Through these means, predicted chemical composition distributions have been made for linear low-density polyethylene, styrene/ethyl methacrylate copolymers, and styrene/methyl acrylate copolymers. Computer simulation permits many observed compositional features of these copolymers to be understood.