Communication: Polymer entanglement dynamics: Role of attractive interactions

Grest, Gary S.

doi:10.1063/1.4964617

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

Journal Article · Mon Oct 10 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4964617· OSTI ID:1343059

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Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

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 T_g. 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.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1343059

Alternate ID(s):: OSTI ID: 1328534

Report Number(s):: SAND2016-9156J; 647440; TRN: US1701552

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 14; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 46 works

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Note: Determine entanglement length through monomer mean-square displacement Hou, Ji-Xuan The Journal of Chemical Physics, Vol. 146, Issue 2 https://doi.org/10.1063/1.4973871	journal	January 2017
A coarse-grained polymer model for studying the glass transition Hsu, Hsiao-Ping; Kremer, Kurt The Journal of Chemical Physics, Vol. 150, Issue 9 https://doi.org/10.1063/1.5089417	journal	March 2019
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Title: Communication: Polymer entanglement dynamics: Role of attractive interactions

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