Journal
CHEMICAL PHYSICS LETTERS
Volume 637, Issue -, Pages 103-109Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2015.07.058
Keywords
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Funding
- U.S. Department of Energy
- USARL
- DOD High Performance Computing Modernization Program at the U.S. Air Force Research Laboratory
- U.S. Army Engineer Research and Development Center DoD Supercomputing Resource Centers
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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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