Structure of rigid polymers confined to nanoparticles: Molecular dynamics simulations insight
Abstract
Nanoparticles (NPs) grafted with organic layers form hybrids able to retain their unique properties through integration into the mesoscopic scale. The organic layer structure and response often determine the functionality of the hybrids on the mesoscopic length scale. Using molecular dynamics (MD) simulations, we probe the conformation of luminescent rigid polymers, dialkyl poly(p-phenylene ethynylene)s (PPE), end-grafted onto a silica nanoparticle in different solvents as the molecular weights and polymer coverages are varied. We find that, in contrast to NP-grafted flexible polymers, the chains are fully extended independent of the solvent. In toluene and decane, which are good solvents, the grafted PPEs chains assume a similar conformation to that observed in dilute solutions. In water, which is a poor solvent for the PPEs, the polymer chains form one large cluster but remain extended. The radial distribution of the chains around the core of the nanoparticle is homogeneous in good solvents, whereas in poor solvents clusters are formed independent of molecular weights and coverages. As a result, the clustering is distinctively different from the response of grafted flexible and semiflexible polymers.
- Authors:
-
- Clemson Univ., Clemson, SC (United States)
- 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); USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1241371
- Report Number(s):
- SAND-2016-1842J
Journal ID: ISSN 0743-7463; 619626
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Langmuir
- Additional Journal Information:
- Journal Volume: 32; Journal Issue: 8; Journal ID: ISSN 0743-7463
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 77 NANOSCIENCE AND NANOTECHNOLOGY
Citation Formats
Maskey, Sabina, Lane, J. Matthew D., Perahia, Dvora, and Grest, Gary S. Structure of rigid polymers confined to nanoparticles: Molecular dynamics simulations insight. United States: N. p., 2016.
Web. doi:10.1021/acs.langmuir.5b04568.
Maskey, Sabina, Lane, J. Matthew D., Perahia, Dvora, & Grest, Gary S. Structure of rigid polymers confined to nanoparticles: Molecular dynamics simulations insight. United States. https://doi.org/10.1021/acs.langmuir.5b04568
Maskey, Sabina, Lane, J. Matthew D., Perahia, Dvora, and Grest, Gary S. Thu .
"Structure of rigid polymers confined to nanoparticles: Molecular dynamics simulations insight". United States. https://doi.org/10.1021/acs.langmuir.5b04568. https://www.osti.gov/servlets/purl/1241371.
@article{osti_1241371,
title = {Structure of rigid polymers confined to nanoparticles: Molecular dynamics simulations insight},
author = {Maskey, Sabina and Lane, J. Matthew D. and Perahia, Dvora and Grest, Gary S.},
abstractNote = {Nanoparticles (NPs) grafted with organic layers form hybrids able to retain their unique properties through integration into the mesoscopic scale. The organic layer structure and response often determine the functionality of the hybrids on the mesoscopic length scale. Using molecular dynamics (MD) simulations, we probe the conformation of luminescent rigid polymers, dialkyl poly(p-phenylene ethynylene)s (PPE), end-grafted onto a silica nanoparticle in different solvents as the molecular weights and polymer coverages are varied. We find that, in contrast to NP-grafted flexible polymers, the chains are fully extended independent of the solvent. In toluene and decane, which are good solvents, the grafted PPEs chains assume a similar conformation to that observed in dilute solutions. In water, which is a poor solvent for the PPEs, the polymer chains form one large cluster but remain extended. The radial distribution of the chains around the core of the nanoparticle is homogeneous in good solvents, whereas in poor solvents clusters are formed independent of molecular weights and coverages. As a result, the clustering is distinctively different from the response of grafted flexible and semiflexible polymers.},
doi = {10.1021/acs.langmuir.5b04568},
journal = {Langmuir},
number = 8,
volume = 32,
place = {United States},
year = {Thu Feb 04 00:00:00 EST 2016},
month = {Thu Feb 04 00:00:00 EST 2016}
}
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