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Title: Communication: Polymer entanglement dynamics: Role of attractive interactions

Abstract

The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes to the late time diffusive regime, highly coarse grained models with purely repulsive interactions between monomers are widely used since they are computationally the most efficient. In this paper, using large scale molecular dynamics simulations, the effect of including the attractive interaction between monomers on the dynamics of entangled polymer melts is explored for the first time over a wide temperature range. Attractive interactions have little effect on the local packing for all temperatures T and on the chain mobility for T higher than about twice the glass transition Tg. Finally, these results, across a broad range of molecular weight, show that to study the dynamics of entangled polymer melts, the interactions can be treated as pure repulsive, confirming a posteriori the validity of previous studies and opening the way to new large scale numerical simulations.

Authors:
ORCiD logo [1]
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  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1343059
Alternate Identifier(s):
OSTI ID: 1328534
Report Number(s):
SAND2016-9156J
Journal ID: ISSN 0021-9606; 647440; TRN: US1701552
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 14; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; polymer melts; reptation; diffusion; molecular dynamics; experiment design

Citation Formats

Grest, Gary S. Communication: Polymer entanglement dynamics: Role of attractive interactions. United States: N. p., 2016. Web. doi:10.1063/1.4964617.
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Grest, Gary S. Communication: Polymer entanglement dynamics: Role of attractive interactions. United States. https://doi.org/10.1063/1.4964617
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Grest, Gary S. Mon . "Communication: Polymer entanglement dynamics: Role of attractive interactions". United States. https://doi.org/10.1063/1.4964617. https://www.osti.gov/servlets/purl/1343059.
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@article{osti_1343059,
title = {Communication: Polymer entanglement dynamics: Role of attractive interactions},
author = {Grest, Gary S.},
abstractNote = {The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes to the late time diffusive regime, highly coarse grained models with purely repulsive interactions between monomers are widely used since they are computationally the most efficient. In this paper, using large scale molecular dynamics simulations, the effect of including the attractive interaction between monomers on the dynamics of entangled polymer melts is explored for the first time over a wide temperature range. Attractive interactions have little effect on the local packing for all temperatures T and on the chain mobility for T higher than about twice the glass transition Tg. Finally, these results, across a broad range of molecular weight, show that to study the dynamics of entangled polymer melts, the interactions can be treated as pure repulsive, confirming a posteriori the validity of previous studies and opening the way to new large scale numerical simulations.},
doi = {10.1063/1.4964617},
journal = {Journal of Chemical Physics},
number = 14,
volume = 145,
place = {United States},
year = {Mon Oct 10 00:00:00 EDT 2016},
month = {Mon Oct 10 00:00:00 EDT 2016}
}
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https://doi.org/10.1063/1.4964617
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    Nanoparticle Motion in Entangled Melts of Linear and Nonconcatenated Ring Polymers
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