Temperature response of soft ionizable polymer nanoparticles

Wijesinghe, Sidath; Perahia, Dvora; Grest, Gary S.

doi:10.1063/1.5043226

Title: Temperature response of soft ionizable polymer nanoparticles

Journal Article · Mon Aug 27 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5043226· OSTI ID:1473954

Wijesinghe, Sidath ^[1];

^[1];

^[2]

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

The temperature response of luminescent ionizable polymers confined into far from equilibrium nanoparticles without chemical links was studied using molecular dynamics simulations. These nanoparticles, often referred to as polydots, are emerging as a promising tool for nanomedicine. Incorporating ionizable groups into these polymers enables biofunctionality; however, they also affect the delicate balance of interactions that hold these nanoparticles together. Here polydots formed by a model polymer dialkyl p-phenylene ethynylene with varying number of carboxylate groups along the polymer backbone were probed. We find that increasing temperature affects neutral and charged polydots differently, where neutral polydots exhibit a transition above which their structure becomes dynamic and they unravel. The dependence of the transition temperature on the surface to volume ratio of these polydots is much stronger than what has previously been observed in polymeric thin films. In conclusion, charged polydots become dynamic enabling migration of the ionizable groups toward the particle interface, while retaining the overall particle shape.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1473954

Report Number(s):: SAND-2018-9940J; 667772

Journal Information:: Journal of Chemical Physics, Vol. 149, Issue 8; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 1 work

Citation information provided by
Web of Science

References (40)

Conformational study of a single molecule of poly para phenylene ethynylenes in dilute solutions Maskey, Sabina; Pierce, Flint; Perahia, Dvora The Journal of Chemical Physics, Vol. 134, Issue 24 https://doi.org/10.1063/1.3604820	journal	June 2011
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
Molecular dynamics simulation for polymers in the presence of a heat bath Grest, Gary S.; Kremer, Kurt Physical Review A, Vol. 33, Issue 5 https://doi.org/10.1103/physreva.33.3628	journal	May 1986
Light-Harvesting and Amplified Energy Transfer in Conjugated Polymer Nanoparticles Jiang, Yifei; McNeill, Jason Chemical Reviews, Vol. 117, Issue 2 https://doi.org/10.1021/acs.chemrev.6b00419	journal	March 2016
Structure of grafted polymeric brushes in solvents of varying quality: a molecular dynamics study Grest, Gary S.; Murat, Michael Macromolecules, Vol. 26, Issue 12 https://doi.org/10.1021/ma00064a019	journal	June 1993
Conjugated Polyelectrolytes: Synthesis, Photophysics, and Applications Jiang, Hui; Taranekar, Prasad; Reynolds, John R. Angewandte Chemie International Edition, Vol. 48, Issue 24 https://doi.org/10.1002/anie.200805456	journal	June 2009
Conjugated Polymer Nanoparticles for Drug Delivery and Imaging Feng, Xuli; Lv, Fengting; Liu, Libing ACS Applied Materials & Interfaces, Vol. 2, Issue 8 https://doi.org/10.1021/am100435k	journal	July 2010
A water-soluble conjugated polymer brush with multihydroxy dendritic side chains Zhou, Li; Geng, Junlong; Wang, Guan Polymer Chemistry, Vol. 4, Issue 20 https://doi.org/10.1039/c3py21080d	journal	January 2013
Theory of polyelectrolytes in solutions and at surfaces Dobrynin, A.; Rubinstein, M. Progress in Polymer Science, Vol. 30, Issue 11 https://doi.org/10.1016/j.progpolymsci.2005.07.006	journal	November 2005
Non-symmetrical dielectric relaxation behaviour arising from a simple empirical decay function Williams, Graham; Watts, David C. Transactions of the Faraday Society, Vol. 66 https://doi.org/10.1039/tf9706600080	journal	January 1970
Dynamics of Polydots: Soft Luminescent Polymeric Nanoparticles Maskey, Sabina; Osti, Naresh C.; Grest, Gary S. Macromolecules, Vol. 49, Issue 6 https://doi.org/10.1021/acs.macromol.5b02776	journal	March 2016
Dielectric constant of water from 0 to 100 C Malmberg, C. G.; Maryott, A. A. Journal of Research of the National Bureau of Standards, Vol. 56, Issue 1 https://doi.org/10.6028/jres.056.001	journal	January 1956
Cluster Morphology-Polymer Dynamics Correlations in Sulfonated Polystyrene Melts: Computational Study Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S. Physical Review Letters, Vol. 116, Issue 15 https://doi.org/10.1103/physrevlett.116.158001	journal	April 2016
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C. Journal of Computational Physics, Vol. 23, Issue 3 https://doi.org/10.1016/0021-9991(77)90098-5	journal	March 1977
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Conjugated Polymer Dots for Multiphoton Fluorescence Imaging Wu, Changfeng; Szymanski, Craig; Cain, Zachary Journal of the American Chemical Society, Vol. 129, Issue 43 https://doi.org/10.1021/ja074590d	journal	October 2007
From single molecules to aggregates to gels in dilute solution: Self-organization of nanoscale rodlike molecules Perahia, Dvora; Traiphol, Rakchart; Bunz, Uwe H. F. The Journal of Chemical Physics, Vol. 117, Issue 4 https://doi.org/10.1063/1.1486215	journal	July 2002
Conjugated polymer nanoparticles: preparation, properties, functionalization and biological applications Feng, Liheng; Zhu, Chunlei; Yuan, Huanxiang Chemical Society Reviews, Vol. 42, Issue 16 https://doi.org/10.1039/c3cs60036j	journal	January 2013
Conformation of ionizable poly Para phenylene ethynylene in dilute solutions Wijesinghe, Sidath; Maskey, Sabina; Perahia, Dvora Journal of Polymer Science Part B: Polymer Physics, Vol. 54, Issue 5 https://doi.org/10.1002/polb.23949	journal	November 2015
Biological Functionalization of Conjugated Polymer Nanoparticles for Targeted Imaging and Photodynamic Killing of Tumor Cells Feng, Liheng; Zhu, Jiarong; Wang, Zhijun ACS Applied Materials & Interfaces, Vol. 8, Issue 30 https://doi.org/10.1021/acsami.6b06642	journal	July 2016
From Molecules to Supramolecular Structure: Self Assembling of Wirelike Poly( p -phenyleneethynylene)s Perahia, Dvora; Traiphol, Rakchart; Bunz, Uwe H. F. Macromolecules, Vol. 34, Issue 2 https://doi.org/10.1021/ma0015469	journal	January 2001
A general purpose model for the condensed phases of water: TIP4P/2005 Abascal, J. L. F.; Vega, C. The Journal of Chemical Physics, Vol. 123, Issue 23 https://doi.org/10.1063/1.2121687	journal	December 2005
Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions Schneider, T.; Stoll, E. Physical Review B, Vol. 17, Issue 3 https://doi.org/10.1103/physrevb.17.1302	journal	February 1978
Multicolor Conjugated Polymer Dots for Biological Fluorescence Imaging Wu, Changfeng; Bull, Barbara; Szymanski, Craig ACS Nano, Vol. 2, Issue 11 https://doi.org/10.1021/nn800590n	journal	November 2008
Amplified energy transfer in conjugated polymer nanoparticle tags and sensors Tian, Zhiyuan; Yu, Jiangbo; Wu, Changfeng Nanoscale, Vol. 2, Issue 10 https://doi.org/10.1039/c0nr00322k	journal	January 2010
Origin of repulsive force and structure/dynamics of interfacial water in OEG–protein interactions: a molecular simulation study He, Yi; Chang, Yung; Hower, Jason C. Physical Chemistry Chemical Physics, Vol. 10, Issue 36 https://doi.org/10.1039/b807129b	journal	January 2008
Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations Andersen, Hans C. Journal of Computational Physics, Vol. 52, Issue 1 https://doi.org/10.1016/0021-9991(83)90014-1	journal	October 1983
Luminescent tunable polydots: Charge effects in confined geometry Wijesinghe, Sidath; Maskey, Sabina; Perahia, Dvora The Journal of Chemical Physics, Vol. 146, Issue 24 https://doi.org/10.1063/1.4990506	journal	June 2017
Optimized intermolecular potential functions for liquid hydrocarbons Jorgensen, William L.; Madura, Jeffry D.; Swenson, Carol J. Journal of the American Chemical Society, Vol. 106, Issue 22 https://doi.org/10.1021/ja00334a030	journal	October 1984
Poly(aryleneethynylene)s Bunz, Uwe H. F. Macromolecular Rapid Communications, Vol. 30, Issue 9-10 https://doi.org/10.1002/marc.200800775	journal	May 2009
What ice can teach us about water interactions: a critical comparison of the performance of different water models Vega, C.; Abascal, J. L. F.; Conde, M. M. Faraday Discuss., Vol. 141 https://doi.org/10.1039/b805531a	journal	January 2009
Clustering effects in ionic polymers: Molecular dynamics simulations Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S. Physical Review E, Vol. 92, Issue 2 https://doi.org/10.1103/physreve.92.022601	journal	August 2015
Correlation of polymer segmental chain dynamics with temperature-dependent time-scale shifts Plazek, Donald J.; Ngai, Kia L. Macromolecules, Vol. 24, Issue 5 https://doi.org/10.1021/ma00005a044	journal	September 1991
Water-soluble fluorescent conjugated polymers and their interactions with biomacromolecules for sensitive biosensors Feng, Xuli; Liu, Libing; Wang, Shu Chemical Society Reviews, Vol. 39, Issue 7 https://doi.org/10.1039/b909065g	journal	January 2010
Internal Correlations and Stability of Polydots, Soft Conjugated Polymeric Nanoparticles Maskey, Sabina; Osti, Naresh C.; Perahia, Dvora ACS Macro Letters, Vol. 2, Issue 8 https://doi.org/10.1021/mz400225d	journal	July 2013
The distribution of glass-transition temperatures in nanoscopically confined glass formers Ellison, Christopher J.; Torkelson, John M. Nature Materials, Vol. 2, Issue 10 https://doi.org/10.1038/nmat980	journal	September 2003
Fluorescent Multiblock π-Conjugated Polymer Nanoparticles for In Vivo Tumor Targeting Ahmed, Eilaf; Morton, Stephen W.; Hammond, Paula T. Advanced Materials, Vol. 25, Issue 32 https://doi.org/10.1002/adma.201301656	journal	June 2013
Effect of Free Surfaces on the Glass Transition Temperature of Thin Polymer Films Forrest, J. A.; Dalnoki-Veress, K.; Stevens, J. R. Physical Review Letters, Vol. 77, Issue 19 https://doi.org/10.1103/physrevlett.77.4108	journal	November 1996
Computer Simulation Using Particles Hockney, R.; Eastwood, J. CRC Press https://doi.org/10.1201/9781439822050	book	January 1988
Computer Simulation Using Particles Hockney, R. W.; Eastwood, J. W. https://doi.org/10.1201/9780367806934	book	January 1988

Similar Records

Dynamics of polydots: Soft luminescent polymeric nanoparticles

Journal Article · Fri Mar 04 00:00:00 EST 2016 · Macromolecules · OSTI ID:1473954

Maskey, Sabina; Osti, Naresh C.; Grest, Gary S.; +1 more

Luminescent tunable polydots: Charge effects in confined geometry

Journal Article · Wed Jun 28 00:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:1473954

Wijesinghe, Sidath; Maskey, Sabina; Perahia, Dvora; +1 more

Polydots, soft nanoparticles, at membrane interfaces

Journal Article · Thu Jun 22 00:00:00 EDT 2023 · RSC Advances · OSTI ID:1473954

Wijesinghe, Sidath; Junghans, Christoph; Perahia, Dvora; +1 more

Related Subjects

36 MATERIALS SCIENCE

Title: Temperature response of soft ionizable polymer nanoparticles

Citation Formats

References (40)

Similar Records

Related Subjects