(563f) Investigations of Ring Opening Metathesis Polymerization (ROMP) of Cross-Linked Dicyclopentadiene (DCPD) Networks

Cross-linked DCPD networks are experimentally created by a ROMP mechanism mediated by Ruthenium based Grubb's catalysts, resulting in a wide variety of polymer architectures and ensuing mechanical properties. We generated DCPD networks using a combination of molecular dynamics (MD) and a novel heuristic bond exchange protocol recreating the ROMP pathway during the curing process. The reaction scheme is guided by structural rearrangement features verified via Raman spectroscopy and first principles calculations on intermediate moieties in the reaction pathway. Mechanical properties of the simulated networks at various degrees of reaction were evaluated by subjecting them to uniaxial tension tests to calculate the Young's modulus and by isotropic compression to calculate the bulk modulus. Experimental validation of modulus values is achieved via in-situ Brillion spectroscopy during the curing process. The results suggest much promise for our novel algorithm for other network systems such as epoxies.