How Dispersity from Step-Growth Polymerization Affects Polymer Dynamics from Coarse-Grained Molecular Simulations

WA Zhang and JF Douglas and FW Starr, MACROMOLECULES, 55, 9901-9907 (2022).

DOI: 10.1021/acs.macromol.2c01623

While step-growth synthetic polymers are among the most highly utilized polymeric materials, the negative environmental impact of these materials has become an urgent issue, due largely to their accumulation in the natural environment and the lack of sufficient and effective recycling options. Recently, reversible addition-fragmentation chain transfer (RAFT) step growth polymerization has been developed, which allows these materials engineered to be more biodegradable. In light of the emerging importance of this novel method of polymer synthesis, we employ coarse-grained molecular dynamics simulations to better understand how the step-growth polymerization process affects the equilibrium dynamical properties of this class of polymer materials. More specifically, we consider how the dispersity of molecular mass inherent to step-growth polymerization affects the diffusion coefficient, glass transition, fragility, and both the segmental and heterogeneous dynamics of these materials. We link these trends to the wide distribution of chain lengths, as well as the overall large average degree of polymerization.

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