The design of cyclically reprocessible polymer materials holds promise for improving the sustainability of the polymer industry. One possible approach for reprocessible elastic network materials is anthracene-functionalized polyethylene glycol (A-PEG). A-PEG creates reversible polymer networks by dimerizing anthracene when exposed to UVA light, which can then be reversed via exposure to UVC light. However, little is known about how the kinetics of the bond formation and disassociation reactions impact network structure and properties. A coarse-grained model for molecular dynamics simulations three- and four-arm A-PEG molecules was developed using the LAMMPS software. The anthracene dimerization is represented by developing a simplified distance-based criterion. Simulations of network formation/dissolution at experimentally relevant conditions reveal details about intra- and intermolecular bonding and the network connectivity that results as a function of the formation/dissolution rates.
