Dynamics in a polymeric melt: coupling the standard model to a slip-link model
ORAL
Abstract
We present a coarse grain approach to simulate the chain dynamics in a polymeric melt. The starting point is a particle-based implementation of the standard model of polymers, where chains are represented by a collection of beads interacting through soft pairwise potentials. A Langevin dynamics provides a realistic description for the behavior of short, unentangled polymers. To take into account at a coarse-grained level the entanglements that are important at high molecular weight, the model is supplemented with slip-links. We describe the specifics of our implementation, which, in contrast to some previous works, induces coupling between different chains. For the simple case of a homopolymeric melt, we characterize the motions of slip-links, the dynamics of the chain and the relaxation of stresses. The approach is also tested on diblock copolymers.
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Authors
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Francois Detcheverry
LPMCN, Claude Bernard University
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Darin Pike
Chemical and Biological Engineering, University of Wisconsin-Madison
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Juan J. de Pablo
University of Wisconsin - Madison, Chemical and Biological Engineering, University of Wisconsin Madison, Chemical and Biological Engineering, University of Wisconsin-Madison, University of Wisconsin, Department of Chemical \& Biological Engineering, University of Wisconsin, University of Wisconsin-Madison