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Title: Ordering nanoparticles with polymer brushes

Abstract

Ordering nanoparticles into a desired super-structure is often crucial for their technological applications. We use molecular dynamics simulations to study the assembly of nanoparticles in a polymer brush randomly grafted to a planar surface as the solvent evaporates. Initially, the nanoparticles are dispersed in a solvent that wets the polymer brush. After the solvent evaporates, the nanoparticles are either inside the brush or adsorbed at the surface of the brush, depending on the strength of the nanoparticle-polymer interaction. For strong nanoparticle-polymer interactions, a 2-dimensional ordered array is only formed when the brush density is finely tuned to accommodate a single layer of nanoparticles. When the brush density is higher or lower than this optimal value, the distribution of nanoparticles shows large fluctuations in space and the packing order diminishes. For weak nanoparticle-polymer interactions, the nanoparticles order into a hexagonal array on top of the polymer brush as long as the grafting density is high enough to yield a dense brush. As a result, an interesting healing effect is observed for a low-grafting-density polymer brush that can become more uniform in the presence of weakly adsorbed nanoparticles.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [2]
  1. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (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) (SC-22)
OSTI Identifier:
1421858
Alternate Identifier(s):
OSTI ID: 1412002
Report Number(s):
SAND-2017-11340J
Journal ID: ISSN 0021-9606; 657948
Grant/Contract Number:
AC04-94AL85000; AC02-05CH11231; NA0003525
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 22; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats

Cheng, Shengfeng, Stevens, Mark J., and Grest, Gary S. Ordering nanoparticles with polymer brushes. United States: N. p., 2017. Web. doi:10.1063/1.5006048.
Cheng, Shengfeng, Stevens, Mark J., & Grest, Gary S. Ordering nanoparticles with polymer brushes. United States. doi:10.1063/1.5006048.
Cheng, Shengfeng, Stevens, Mark J., and Grest, Gary S. Fri . "Ordering nanoparticles with polymer brushes". United States. doi:10.1063/1.5006048.
@article{osti_1421858,
title = {Ordering nanoparticles with polymer brushes},
author = {Cheng, Shengfeng and Stevens, Mark J. and Grest, Gary S.},
abstractNote = {Ordering nanoparticles into a desired super-structure is often crucial for their technological applications. We use molecular dynamics simulations to study the assembly of nanoparticles in a polymer brush randomly grafted to a planar surface as the solvent evaporates. Initially, the nanoparticles are dispersed in a solvent that wets the polymer brush. After the solvent evaporates, the nanoparticles are either inside the brush or adsorbed at the surface of the brush, depending on the strength of the nanoparticle-polymer interaction. For strong nanoparticle-polymer interactions, a 2-dimensional ordered array is only formed when the brush density is finely tuned to accommodate a single layer of nanoparticles. When the brush density is higher or lower than this optimal value, the distribution of nanoparticles shows large fluctuations in space and the packing order diminishes. For weak nanoparticle-polymer interactions, the nanoparticles order into a hexagonal array on top of the polymer brush as long as the grafting density is high enough to yield a dense brush. As a result, an interesting healing effect is observed for a low-grafting-density polymer brush that can become more uniform in the presence of weakly adsorbed nanoparticles.},
doi = {10.1063/1.5006048},
journal = {Journal of Chemical Physics},
number = 22,
volume = 147,
place = {United States},
year = {Fri Dec 08 00:00:00 EST 2017},
month = {Fri Dec 08 00:00:00 EST 2017}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on December 8, 2018
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