Tension amplification in tethered layers of bottle-brush polymers
Abstract
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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1241372
- Report Number(s):
- SAND-2016-1843J
Journal ID: ISSN 0024-9297; 619627
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Macromolecules
- Additional Journal Information:
- Journal Volume: 49; Journal Issue: 5; Journal ID: ISSN 0024-9297
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 77 NANOSCIENCE AND NANOTECHNOLOGY
Citation Formats
Leuty, Gary M., Tsige, Mesfin, Grest, Gary S., and Rubinstein, Michael. Tension amplification in tethered layers of bottle-brush polymers. United States: N. p., 2016.
Web. doi:10.1021/acs.macromol.5b02305.
Leuty, Gary M., Tsige, Mesfin, Grest, Gary S., & Rubinstein, Michael. Tension amplification in tethered layers of bottle-brush polymers. United States. https://doi.org/10.1021/acs.macromol.5b02305
Leuty, Gary M., Tsige, Mesfin, Grest, Gary S., and Rubinstein, Michael. Fri .
"Tension amplification in tethered layers of bottle-brush polymers". United States. https://doi.org/10.1021/acs.macromol.5b02305. https://www.osti.gov/servlets/purl/1241372.
@article{osti_1241372,
title = {Tension amplification in tethered layers of bottle-brush polymers},
author = {Leuty, Gary M. and Tsige, Mesfin and Grest, Gary S. and Rubinstein, Michael},
abstractNote = {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.},
doi = {10.1021/acs.macromol.5b02305},
journal = {Macromolecules},
number = 5,
volume = 49,
place = {United States},
year = {Fri Feb 26 00:00:00 EST 2016},
month = {Fri Feb 26 00:00:00 EST 2016}
}
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Works referencing / citing this record:
Molecular structure of bottlebrush polymers in melts
text, January 2016
- Jarosław, Paturej,; Michael, Rubinstein,; Sergey, Panyukov,
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Molecular structure of bottlebrush polymers in melts
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