Resolving Properties of Entangled Polymers Melts Through Atomistic Derived Coarse-Grained Models
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Coupled length and time scales determine the dynamic behavior of polymers and polymer nanocomposites, thus causing their unique properties. To resolve the properties over large time and length scales it is imperative to develop coarse-grained models which retain atomistic specificity. Here we probe the degree of coarse graining required to access large length and time scales and simultaneously retain significant atomistic details. The degree of coarse graining in turn sets the minimum length scale instrumental in defining polymer properties and dynamics. Using polyethylene as a model system, we probe how the scale of coarse graining affects the measured dynamics with different number of methylene groups per coarse-grained bead. Using these models, it is currently possible to simulate polyethylene melts for times of order 1 millisecond. This allows one to study a wide range of properties from chain mobility to viscoelastic response for well-entangled polymer melts while retaining atomistic detail.
KMS was supported in part by the National Research Council Associateship Program at the US Naval Research Laboratory. DP kindly acknowledged NSF DMR1611136 for partial support. This work was supported by the Sandia Laboratory Directed Research and Development Program. Research was carried out in part at the Center for Integrated Nanotechnologies, a US Department of Energy Office of Basic Energy Sciences user facility. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International, Inc., for the US Department of Energy’s National Nuclear Security Administration under Contract DE-NA-0003525.
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