(649c) Effect of Network Structure on the Mechanical Properties of Poly(dicyclopentadiene): A Molecular Simulation Study

Dicyclopentadiene (DCPD) has attracted attention as an inexpensive industrial byproduct that can be catalytically cross-linked into a robust polymer network that is resistant to corrosion and impact. Depending on the type of catalyst and on reaction conditions, the mechanical and thermal properties of cross-linked DCPD vary, likely due to differences in the nanoscale structure of the network (e.g., cross-link density, ratio of cis/trans isomers, cross-linking mechanism, local heterogeneity). Using atomistic molecular dynamics simulations, we investigate how several characteristics of the nanoscale network structure affect the macroscale thermal and mechanical properties of cross-linked poly(DCPD).