On the Network Topology of Cross-Linked Acrylate Photopolymers: A Molecular Dynamics Case Study

J. J. Karnes, T. H. Weisgraber, J. S. Oakdale, M. Mettry, M. Shusteff, and J. Biener, Journal of Physical Chemistry B, 124, 9204-9215 (2020).

A reactive molecular dynamics approach is used to simulate cross-linking of acrylate polymer networks. By employing the same force field and reactive scheme and studying three representative multifunctional acrylate monomers, we isolate the importance of the nonreactive moieties within these model monomers. Analyses of reactive trajectories benchmark the estimated gel points, cyclomatic character, and spatially resolved cross-linking tendencies of the acrylates as a function of conversion. These insights into the similarities and differences of the polymerization and resulting networks suggest molecular mechanics as a useful tool in the rational design of photopolymerization resins.

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