Practical Prediction of Heteropolymer Composition and Drift

Abstract

Composition drift in batch polymerizations is a well-known phenomenon and can lead to composition gradients in polymers synthesized using controlled polymerization methodologies. With known reactivity ratios of monomers, the drift, and thus resultant gradient copolymer, can be designed by adjusting reagent ratios and targeted conversions. Although such prediction is straightforward, it is seldom done, likely due to the perceived difficulty and unfamiliarity for nonspecialists. We seek to remedy this by providing the communities using copolymers\xa0with an easy-to-use program called Compositional Drift\xa0which is\xa0based on the Mayo–Lewis model and the penultimate model of monomer addition, using Monte Carlo methodology. This tool can also be applied to predict composition in nondrifting polymerizations.\xa0Herein we supply this tool to the community, showcasing two recent examples of use to guide experimental design and understanding of heteropolymers (RHP).