A molecular simulation study of the glass transition of cross-linkedpoly(dicyclopentadiene) networks

Authors

• Robert M. Elder, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD
• Jan W. Andzelm, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD
• Timothy W. Sirk, U.S. Army Research Laboratory, Aberdeen Proving Ground, MD

Document Type

Article

Date of this Version

2015

Citation

Chemical Physics Letters 637 (2015) 103–109

Abstract

Cross-linked polymer networks are widely used as structural and protective materials, which requirestrength and toughness. Experiments have shown that cross-linked poly(dicyclopentadiene) (pDCPD)networks provide similar strength but superior fracture toughness relative to commonly-used networkchemistries like epoxy. To better understand pDCPD, we use atomistic molecular dynamics to study theproperties of pDCPD networks across the glass transition as a function of molecular weight between cross-links. Moreover, we identify molecular mechanisms that potentially control mechanical and transportproperties. The alpha-relaxation (the glass transition) is linked to intra-chain motions and large-scalesegmental motions, while sub-T_g are linked with more localized motions.