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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:
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. https://www.osti.gov/servlets/purl/1372360.
@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 = {2017},
month = {6}
}

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Works referenced in this record:

Conformational study of a single molecule of poly para phenylene ethynylenes in dilute solutions
journal, June 2011

  • Maskey, Sabina; Pierce, Flint; Perahia, Dvora
  • The Journal of Chemical Physics, Vol. 134, Issue 24
  • DOI: 10.1063/1.3604820

Getting excited: challenges in quantum-classical studies of excitons in polymeric systems
journal, January 2016

  • Bagheri, Behnaz; Baumeier, Björn; Karttunen, Mikko
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 44
  • DOI: 10.1039/c6cp02944b

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
journal, January 1996

  • Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian
  • Journal of the American Chemical Society, Vol. 118, Issue 45
  • DOI: 10.1021/ja9621760

Light-Harvesting and Amplified Energy Transfer in Conjugated Polymer Nanoparticles
journal, March 2016


Shape-Adaptable Polymeric Particles for Controlled Delivery
journal, November 2016


Conjugated Polymer Nanoparticles for Drug Delivery and Imaging
journal, July 2010

  • Feng, Xuli; Lv, Fengting; Liu, Libing
  • ACS Applied Materials & Interfaces, Vol. 2, Issue 8
  • DOI: 10.1021/am100435k

Non-symmetrical dielectric relaxation behaviour arising from a simple empirical decay function
journal, January 1970

  • Williams, Graham; Watts, David C.
  • Transactions of the Faraday Society, Vol. 66
  • DOI: 10.1039/tf9706600080

Control of conformational and interpolymer effects in conjugated polymers
journal, June 2001


Dynamics of Polydots: Soft Luminescent Polymeric Nanoparticles
journal, March 2016


Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Conjugated Polymer Dots for Multiphoton Fluorescence Imaging
journal, October 2007

  • Wu, Changfeng; Szymanski, Craig; Cain, Zachary
  • Journal of the American Chemical Society, Vol. 129, Issue 43
  • DOI: 10.1021/ja074590d

From single molecules to aggregates to gels in dilute solution: Self-organization of nanoscale rodlike molecules
journal, July 2002

  • Perahia, Dvora; Traiphol, Rakchart; Bunz, Uwe H. F.
  • The Journal of Chemical Physics, Vol. 117, Issue 4
  • DOI: 10.1063/1.1486215

Polymer Conjugate-Based Nanomaterials for Drug Delivery
journal, January 2014

  • Tran, Phuong Ha-Lien; Tran, Thao Truong-Dinh; Vo, Toi Van
  • Journal of Nanoscience and Nanotechnology, Vol. 14, Issue 1
  • DOI: 10.1166/jnn.2014.8901

Conformation of ionizable poly Para phenylene ethynylene in dilute solutions
journal, November 2015

  • Wijesinghe, Sidath; Maskey, Sabina; Perahia, Dvora
  • Journal of Polymer Science Part B: Polymer Physics, Vol. 54, Issue 5
  • DOI: 10.1002/polb.23949

From Molecules to Supramolecular Structure:  Self Assembling of Wirelike Poly( p -phenyleneethynylene)s
journal, January 2001

  • Perahia, Dvora; Traiphol, Rakchart; Bunz, Uwe H. F.
  • Macromolecules, Vol. 34, Issue 2
  • DOI: 10.1021/ma0015469

Conjugated polymer nanoparticles
journal, January 2010


A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005

  • Abascal, J. L. F.; Vega, C.
  • The Journal of Chemical Physics, Vol. 123, Issue 23
  • DOI: 10.1063/1.2121687

Biophysical Interactions with Model Lipid Membranes: Applications in Drug Discovery and Drug Delivery
journal, May 2009

  • Peetla, Chiranjeevi; Stine, Andrew; Labhasetwar, Vinod
  • Molecular Pharmaceutics, Vol. 6, Issue 5
  • DOI: 10.1021/mp9000662

Water dynamics in rigid ionomer networks
journal, December 2016

  • Osti, N. C.; Etampawala, T. N.; Shrestha, U. M.
  • The Journal of Chemical Physics, Vol. 145, Issue 22
  • DOI: 10.1063/1.4971209

Synthesis and Application of Poly(phenylene Ethynylene)s for Bioconjugation:  A Conjugated Polymer-Based Fluorogenic Probe for Proteases
journal, March 2005

  • Wosnick, Jordan H.; Mello, Charlene M.; Swager, Timothy M.
  • Journal of the American Chemical Society, Vol. 127, Issue 10
  • DOI: 10.1021/ja043134b

Amplified energy transfer in conjugated polymer nanoparticle tags and sensors
journal, January 2010

  • Tian, Zhiyuan; Yu, Jiangbo; Wu, Changfeng
  • Nanoscale, Vol. 2, Issue 10
  • DOI: 10.1039/c0nr00322k

Biodegradable nanoparticles for drug delivery and targeting
journal, August 2002


Chemotherapy with anticancer drugs encapsulated in solid lipid nanoparticles☆
journal, July 2007


Optimized intermolecular potential functions for liquid hydrocarbons
journal, October 1984

  • Jorgensen, William L.; Madura, Jeffry D.; Swenson, Carol J.
  • Journal of the American Chemical Society, Vol. 106, Issue 22
  • DOI: 10.1021/ja00334a030

Poly(aryleneethynylene)s
journal, May 2009


Internal Correlations and Stability of Polydots, Soft Conjugated Polymeric Nanoparticles
journal, July 2013

  • Maskey, Sabina; Osti, Naresh C.; Perahia, Dvora
  • ACS Macro Letters, Vol. 2, Issue 8
  • DOI: 10.1021/mz400225d

Fluorescent Multiblock π-Conjugated Polymer Nanoparticles for In Vivo Tumor Targeting
journal, June 2013

  • Ahmed, Eilaf; Morton, Stephen W.; Hammond, Paula T.
  • Advanced Materials, Vol. 25, Issue 32
  • DOI: 10.1002/adma.201301656

Structure of Rigid Polymers Confined to Nanoparticles: Molecular Dynamics Simulations Insight
journal, February 2016


Multiple Energy Transfer Dynamics in Blended Conjugated Polymer Nanoparticles
journal, October 2014

  • Wang, Xiaoli; Groff, Louis C.; McNeill, Jason D.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 44
  • DOI: 10.1021/jp508147r