On the Network Topology of Crosslinked Acrylate Photopolymers: A Molecular Dynamics Case Study.

A reactive molecular dynamics approach is used to simulate crosslinking 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 crosslinking 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.