Tension amplification in tethered layers of bottle-brush polymers

Leuty, Gary M.; Tsige, Mesfin; Grest, Gary S.; Rubinstein, Michael

doi:10.1021/acs.macromol.5b02305

Tension amplification in tethered layers of bottle-brush polymers

Journal Article · Thu Feb 25 23:00:00 EST 2016 · Macromolecules

DOI:https://doi.org/10.1021/acs.macromol.5b02305· OSTI ID:1241372

Leuty, Gary M. ^[1]; Tsige, Mesfin ^[2]; Grest, Gary S. ^[3]; Rubinstein, Michael ^[4]

The Univ. of Akron, Akron, OH (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
The Univ. of Akron, Akron, OH (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of North Carolina, Chapel Hill, NC (United States)

In this paper, molecular dynamics simulations of a coarse-grained bead–spring model have been used to study the effects of molecular crowding on the accumulation of tension in the backbone of bottle-brush polymers tethered to a flat substrate. The number of bottle-brushes per unit surface area, Σ, as well as the lengths of the bottle-brush backbones N_bb (50 ≤ N_bb ≤ 200) and side chains N_sc (50 ≤ N_sc ≤ 200) were varied to determine how the dimensions and degree of crowding of bottle-brushes give rise to bond tension amplification along the backbone, especially near the substrate. From these simulations, we have identified three separate regimes of tension. For low Σ, the tension is due solely to intramolecular interactions and is dominated by the side chain repulsion that governs the lateral brush dimensions. With increasing Σ, the interactions between bottle-brush polymers induce compression of the side chains, transmitting increasing tension to the backbone. For large Σ, intermolecular side chain repulsion increases, forcing side chain extension and reorientation in the direction normal to the surface and transmitting considerable tension to the backbone.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1241372

Report Number(s):: SAND--2016-1843J; 619627

Journal Information:: Macromolecules, Journal Name: Macromolecules Journal Issue: 5 Vol. 49; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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