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Title: Tension amplification in tethered layers of bottle-brush polymers

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 Nbb (50 ≤ Nbb ≤ 200) and side chains Nsc (50 ≤ Nsc ≤ 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.
 [1] ;  [2] ;  [3] ;  [4]
  1. The Univ. of Akron, Akron, OH (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. The Univ. of Akron, Akron, OH (United States)
  3. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  4. Univ. of North Carolina, Chapel Hill, NC (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 0024-9297; 619627
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Additional Journal Information:
Journal Volume: 49; Journal Issue: 5; Journal ID: ISSN 0024-9297
American Chemical Society
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States