On the Network Topology of Cross-Linked Acrylate Photopolymers: A Molecular Dynamics Case Study
JJ Karnes and TH Weisgraber and JS Oakdale and M Mettry and 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 charactor, and spatially resolved cross-linking tendencies of the acrylates as a function of conversion. These insights into the similarities and differen of the polymerization and resulting networks suggest molecular mechanics as a useful tool in the rational design of photopolymerization resins.
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