Polymer Topology Effects on Dynamics of Comb Polymer Melts

Wijesinghe, Sidath; Perahia, Dvora; Grest, Gary S.

doi:10.1021/acs.macromol.8b01449

Title: Polymer Topology Effects on Dynamics of Comb Polymer Melts

Journal Article · 19 September 2018 · Macromolecules

DOI: https://doi.org/10.1021/acs.macromol.8b01449 · OSTI ID:1474056

Wijesinghe, Sidath ^[1];

^[1];

^[2]

Clemson Univ., SC (United States). Dept. of Chemistry
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Controlling polymer viscosity and flow is key to their many applications through strength and processability. The topology of the polymer i.e., linear, stars, and branched, affects the macroscopic flow characteristics of melts, where introducing one branch is sufficient to increase the viscosity significantly. While a number of studies have probed the effects of polymer topology on their rheology, the molecular understanding that underlies the macroscopic behavior remains an open question. The current study uses molecular dynamics simulations to resolve the effects of topology of polymer melts on chain mobility and viscosity in the comb regime using polyethylene as a model system. A coarse-grained model where four methylene groups constitute one bead is used, and the results are transposed to the atomistic level. Here, we find that while the number of branches only slightly affects the chain mobility and viscosity, their length strongly impacts their behavior. Finally, the results are discussed in terms of interplay between the relaxation of the branches and reptation of the backbone where the topology of the polymer affects the tube dimensions.

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1474056

Alternate ID(s):: OSTI ID: 1477311

Report Number(s):: SAND--2018-10129J; 667902

Journal Information:: Macromolecules, Journal Name: Macromolecules Journal Issue: 19 Vol. 51; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Coarse-graining auto-encoders for molecular dynamics Wang, Wujie; Gómez-Bombarelli, Rafael npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0261-5	journal	December 2019
Comb and Bottlebrush Polymers with Superior Rheological and Mechanical Properties Abbasi, Mahdi; Faust, Lorenz; Wilhelm, Manfred Advanced Materials, Vol. 31, Issue 26 https://doi.org/10.1002/adma.201806484	journal	February 2019

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