Dynamics of polydots: Soft luminescent polymeric nanoparticles

Maskey, Sabina; Osti, Naresh C.; Grest, Gary S.; Perahia, Dvora

doi:10.1021/acs.macromol.5b02776

Title: Dynamics of polydots: Soft luminescent polymeric nanoparticles

Abstract

The conformation and dynamics of luminescent polymers collapsed into nanoparticles or polydots were studied using fully atomistic molecular dynamics (MD) simulations, providing a first insight into their internal dynamics. Controlling the conformation and dynamics of confined polymers is essential for realization of the full potential of polydots in nanomedicine and biotechnology. Specifically, the shape and internal dynamics of polydots that consist of highly rigid dialkyl p-phenylene ethynylene (PPE) are probed as a function of temperature. At room temperature, the polydots are spherical without any correlations between the aromatic rings on the PPE backbone. With increasing temperature, they expand and become slightly aspherical; however, the polymers remain confined. The coherent dynamic structure factor reveals that the internal motion of the polymer backbone is arrested, and the side chains dominate the internal dynamics of the polydots. These new soft nanoparticles retain their overall shape and dynamics over an extended temperature range, and their conformation is tunable via their degree of expansion.

Authors:

Maskey, Sabina ^[1]; Osti, Naresh C. ^[1]; Grest, Gary S. ^[2]; Perahia, Dvora ^[1]

Clemson Univ., SC (United States). Dept. of Chemistry
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Publication Date:: Fri Mar 04 00:00:00 EST 2016

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Clemson Univ., SC (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)

OSTI Identifier:: 1241374

Alternate Identifier(s):: OSTI ID: 1361287

Report Number(s):: SAND-2016-1870J
Journal ID: ISSN 0024-9297; 619645

Grant/Contract Number:: AC04-94AL85000; AC02-05CH11231; CHE 1308298

Resource Type:: Accepted Manuscript

Journal Name:: Macromolecules

Additional Journal Information:: Journal Volume: 49; Journal Issue: 6; Journal ID: ISSN 0024-9297

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats


                    Maskey, Sabina, Osti, Naresh C., Grest, Gary S., and Perahia, Dvora. Dynamics of polydots: Soft luminescent polymeric nanoparticles.  United States: N. p., 2016. 
Web.  doi:10.1021/acs.macromol.5b02776.

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                    Maskey, Sabina, Osti, Naresh C., Grest, Gary S., & Perahia, Dvora. Dynamics of polydots: Soft luminescent polymeric nanoparticles.  United States.  https://doi.org/10.1021/acs.macromol.5b02776

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                    Maskey, Sabina, Osti, Naresh C., Grest, Gary S., and Perahia, Dvora. Fri .  
"Dynamics of polydots: Soft luminescent polymeric nanoparticles".  United States.  https://doi.org/10.1021/acs.macromol.5b02776.  https://www.osti.gov/servlets/purl/1241374.

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@article{osti_1241374,

  title        = {Dynamics of polydots: Soft luminescent polymeric nanoparticles},

  author       = {Maskey, Sabina and Osti, Naresh C. and Grest, Gary S. and Perahia, Dvora},

  abstractNote = {The conformation and dynamics of luminescent polymers collapsed into nanoparticles or polydots were studied using fully atomistic molecular dynamics (MD) simulations, providing a first insight into their internal dynamics. Controlling the conformation and dynamics of confined polymers is essential for realization of the full potential of polydots in nanomedicine and biotechnology. Specifically, the shape and internal dynamics of polydots that consist of highly rigid dialkyl p-phenylene ethynylene (PPE) are probed as a function of temperature. At room temperature, the polydots are spherical without any correlations between the aromatic rings on the PPE backbone. With increasing temperature, they expand and become slightly aspherical; however, the polymers remain confined. The coherent dynamic structure factor reveals that the internal motion of the polymer backbone is arrested, and the side chains dominate the internal dynamics of the polydots. These new soft nanoparticles retain their overall shape and dynamics over an extended temperature range, and their conformation is tunable via their degree of expansion.},

  doi          = {10.1021/acs.macromol.5b02776},

  journal      = {Macromolecules},

  number       = 6,

  volume       = 49,

  place        = {United States},

  year         = {Fri Mar 04 00:00:00 EST 2016},

  month        = {Fri Mar 04 00:00:00 EST 2016}

}

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Works referencing / citing this record:

Temperature response of soft ionizable polymer nanoparticles
journal, August 2018

Wijesinghe, Sidath; Perahia, Dvora; Grest, Gary S.
The Journal of Chemical Physics, Vol. 149, Issue 8
DOI: 10.1063/1.5043226

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Title: Dynamics of polydots: Soft luminescent polymeric nanoparticles

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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes journal, March 1977

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Conformational study of a single molecule of poly para phenylene ethynylenes in dilute solutions
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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
journal, January 1996

Optimized intermolecular potential functions for liquid hydrocarbons
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Fast Parallel Algorithms for Short-Range Molecular Dynamics
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Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions
journal, February 1978

Molecular dynamics simulation for polymers in the presence of a heat bath
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The missing term in effective pair potentials
journal, November 1987

Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations
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Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes
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Structure of a grafted polymer brush: a molecular dynamics simulation
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Light Scattering by Fractal Aggregates: A Review
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