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Title: Luminescent tunable polydots: Charge effects in confined geometry

Abstract

Long-lived soft nanoparticles, formed by conjugated polymers, constitute a new class of far-from-equilibrium responsive structures for nano-medicine. Tethering ionizable groups to the polymers enables functionality. However concurrently, the ionic groups perturb the delicate balance of interactions that governs these particles. Using fully atomistic molecular dynamics simulations, this study probed the effects of charged groups tethered to poly para phenylene ethynylene substituted by alkyl groups on the polymer conformation and dynamics in confined geometry. As a result, we find that the ionizable groups affect the entire shape of the polydots and impact the conformation and dynamics of the polymer.

Authors:
 [1];  [1]; ORCiD logo [1]; ORCiD logo [2]
  1. Clemson Univ., Clemson, SC (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 National Nuclear Security Administration (NNSA)
OSTI Identifier:
1372360
Alternate Identifier(s):
OSTI ID: 1369325
Report Number(s):
SAND-2017-4587J
Journal ID: ISSN 0021-9606; JCPSA6; 652929
Grant/Contract Number:
AC04-94AL85000; NA0003525
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 146; Journal Issue: 24; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Wijesinghe, Sidath, Maskey, Sabina, Perahia, Dvora, and Grest, Gary S. Luminescent tunable polydots: Charge effects in confined geometry. United States: N. p., 2017. Web. doi:10.1063/1.4990506.
Wijesinghe, Sidath, Maskey, Sabina, Perahia, Dvora, & Grest, Gary S. Luminescent tunable polydots: Charge effects in confined geometry. United States. doi:10.1063/1.4990506.
Wijesinghe, Sidath, Maskey, Sabina, Perahia, Dvora, and Grest, Gary S. Wed . "Luminescent tunable polydots: Charge effects in confined geometry". United States. doi:10.1063/1.4990506.
@article{osti_1372360,
title = {Luminescent tunable polydots: Charge effects in confined geometry},
author = {Wijesinghe, Sidath and Maskey, Sabina and Perahia, Dvora and Grest, Gary S.},
abstractNote = {Long-lived soft nanoparticles, formed by conjugated polymers, constitute a new class of far-from-equilibrium responsive structures for nano-medicine. Tethering ionizable groups to the polymers enables functionality. However concurrently, the ionic groups perturb the delicate balance of interactions that governs these particles. Using fully atomistic molecular dynamics simulations, this study probed the effects of charged groups tethered to poly para phenylene ethynylene substituted by alkyl groups on the polymer conformation and dynamics in confined geometry. As a result, we find that the ionizable groups affect the entire shape of the polydots and impact the conformation and dynamics of the polymer.},
doi = {10.1063/1.4990506},
journal = {Journal of Chemical Physics},
number = 24,
volume = 146,
place = {United States},
year = {Wed Jun 28 00:00:00 EDT 2017},
month = {Wed Jun 28 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on June 28, 2018
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