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

RM Elder and JW Andzelm and TW Sirk, CHEMICAL PHYSICS LETTERS, 637, 103-109 (2015).

DOI: 10.1016/j.cplett.2015.07.058

Cross-linked polymer networks are widely used as structural and protective materials, which require strength and toughness. Experiments have shown that cross-linked poly(dicyclopentadiene) (pDCPD) networks provide similar strength but superior fracture toughness relative to commonly-used network chemistries like epoxy. To better understand pDCPD, we use atomistic molecular dynamics to study the properties of pDCPD networks across the glass transition as a function of molecular weight between crosslinks. Moreover, we identify molecular mechanisms that potentially control mechanical and transport properties. The alpha- relaxation (the glass transition) is linked to intra-chain motions and large-scale segmental motions, while sub-T-g relaxations are linked with more localized motions. (C) 2015 Published by Elsevier B.V.

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