Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes [Structural Relaxation and Dynamics of Ionic-Neutral Block Copolymer Surfactant Complexes]

Borreguero, Jose M.; Pincus, Philip A.; Sumpter, Bobby G.; Goswami, Monojoy

doi:10.1021/acs.jpcb.7b05047

Title: Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes [Structural Relaxation and Dynamics of Ionic-Neutral Block Copolymer Surfactant Complexes]

Journal Article · Wed Jun 21 00:00:00 EDT 2017 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.7b05047· OSTI ID:1376555

Borreguero, Jose M. ^[1]; Pincus, Philip A. ^[2];

^[1];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of California, Santa Barbara, CA (United States)

Structure–property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the progress of favorable engineering design of efficient charge-transport materials. In this article, molecular dynamics simulations are used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different systems: charged-neutral double-hydrophilic and hydrophobic–hydrophilic block copolymers with oppositely charged surfactant moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between the charged species and the neutral monomers. The favorable hydrophobic–hydrophobic interactions and the unfavorable hydrophobic–hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1376555

Alternate ID(s):: OSTI ID: 1487279

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 121, Issue 28; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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References (59)

Soft nanoparticles: nano ionic networks of associated ionic polymers Aryal, Dipak; Grest, Gary S.; Perahia, Dvora Nanoscale, Vol. 9, Issue 6 https://doi.org/10.1039/C6NR09206C	journal	January 2017
Morphology–Conductivity Relationship of Single-Ion-Conducting Block Copolymer Electrolytes for Lithium Batteries Inceoglu, Sebnem; Rojas, Adriana A.; Devaux, Didier ACS Macro Letters, Vol. 3, Issue 6 https://doi.org/10.1021/mz5001948	journal	May 2014
Comparing the Energy Content of Batteries, Fuels, and Materials Balsara, Nitash P.; Newman, John Journal of Chemical Education, Vol. 90, Issue 4 https://doi.org/10.1021/ed3004066	journal	March 2013
Electrostatic Self-Assembly Conjugated Polyelectrolyte-Surfactant Complex as an Interlayer for High Performance Polymer Solar Cells Chang, Yi-Ming; Zhu, Rui; Richard, Eric Advanced Functional Materials, Vol. 22, Issue 15 https://doi.org/10.1002/adfm.201200738	journal	April 2012
Block copolymer pervaporation membrane for in situ product removal during acetone–butanol–ethanol fermentation Shin, Chaeyoung; Baer, Zachary C.; Chen, X. Chelsea Journal of Membrane Science, Vol. 484 https://doi.org/10.1016/j.memsci.2015.03.005	journal	June 2015
Conformational dynamics of vesicles Pincus, P. Proceedings of the National Academy of Sciences, Vol. 96, Issue 19 https://doi.org/10.1073/pnas.96.19.10550	journal	September 1999
The self-assembly of copolymers with one hydrophobic and one polyelectrolyte block in aqueous media: a dissipative particle dynamics study Lísal, Martin; Limpouchová, Zuzana; Procházka, Karel Physical Chemistry Chemical Physics, Vol. 18, Issue 24 https://doi.org/10.1039/C6CP00341A	journal	January 2016
Assembled Materials: Polyelectrolyte-Surfactant Complexes Zhou, S.; Chu, B. Advanced Materials, Vol. 12, Issue 8 https://doi.org/10.1002/(SICI)1521-4095(200004)12:8<545::AID-ADMA545>3.0.CO;2-7	journal	April 2000
Structure of a Hydrophilic−Hydrophobic Block Copolymer and Its Interactions with Salt and an Anionic Surfactant Wesley, Robin D.; Dreiss, Cécile A.; Cosgrove, Terence Langmuir, Vol. 21, Issue 11 https://doi.org/10.1021/la046830y	journal	May 2005
Polymers for enhanced oil recovery: A paradigm for structure–property relationship in aqueous solution Wever, D. A. Z.; Picchioni, F.; Broekhuis, A. A. Progress in Polymer Science, Vol. 36, Issue 11 https://doi.org/10.1016/j.progpolymsci.2011.05.006	journal	November 2011
Polyelectrolyte−Colloid Complexes: Polarizability and Effective Interaction Dzubiella, J.; Moreira, A. G.; Pincus, P. A. Macromolecules, Vol. 36, Issue 5 https://doi.org/10.1021/ma021322l	journal	March 2003
Formation of Polyion Complex Micelles in an Aqueous Milieu from a Pair of Oppositely-Charged Block Copolymers with Poly(ethylene glycol) Segments Harada, Atsushi; Kataoka, Kazunori Macromolecules, Vol. 28, Issue 15 https://doi.org/10.1021/ma00119a019	journal	July 1995
Soluble Stoichiometric Complexes from Poly( N -ethyl-4-vinylpyridinium) Cations and Poly(ethylene oxide)- block -polymethacrylate Anions Kabanov, Alexander V.; Bronich, Tatiana K.; Kabanov, Victor A. Macromolecules, Vol. 29, Issue 21 https://doi.org/10.1021/ma960120k	journal	January 1996
Soluble Complexes from Poly(ethylene oxide)- block -polymethacrylate Anions and N -Alkylpyridinium Cations Bronich, Tatiana K.; Kabanov, Alexander V.; Kabanov, Victor A. Macromolecules, Vol. 30, Issue 12 https://doi.org/10.1021/ma970197o	journal	June 1997
Complexation of oppositely charged polyelectrolytes and surfactants in aqueous solutions. A review Langevin, Dominique Advances in Colloid and Interface Science, Vol. 147-148 https://doi.org/10.1016/j.cis.2008.08.013	journal	March 2009
Association and structure formation in oppositely charged polyelectrolyte–surfactant mixtures Kogej, Ksenija Advances in Colloid and Interface Science, Vol. 158, Issue 1-2 https://doi.org/10.1016/j.cis.2009.04.003	journal	July 2010
Dissipative Particle Dynamics Study of the pH-Dependent Behavior of Poly(2-vinylpyridine)- block -poly(ethylene oxide) Diblock Copolymer in Aqueous Buffers Posel, Zbyšek; Limpouchová, Zuzana; Šindelka, Karel Macromolecules, Vol. 47, Issue 7 https://doi.org/10.1021/ma402293c	journal	March 2014
Dissipative Particle Dynamics Study of Electrostatic Self-Assembly in Aqueous Mixtures of Copolymers Containing One Neutral Water-Soluble Block and One Either Positively or Negatively Charged Polyelectrolyte Block Šindelka, Karel; Limpouchová, Zuzana; Lísal, Martin Macromolecules, Vol. 47, Issue 17 https://doi.org/10.1021/ma501018x	journal	August 2014
The electrostatic co-assembly in non-stoichiometric aqueous mixtures of copolymers composed of one neutral water-soluble and one polyelectrolyte (either positively or negatively charged) block: a dissipative particle dynamics study Šindelka, Karel; Limpouchová, Zuzana; Lísal, Martin Physical Chemistry Chemical Physics, Vol. 18, Issue 24 https://doi.org/10.1039/C6CP01047D	journal	January 2016
Electrostatic control of block copolymer morphology Sing, Charles E.; Zwanikken, Jos W.; Olvera de la Cruz, Monica Nature Materials, Vol. 13, Issue 7 https://doi.org/10.1038/nmat4001	journal	June 2014
Block copolymer electrolytes for rechargeable lithium batteries Young, Wen-Shiue; Kuan, Wei-Fan; Epps, Thomas H. Journal of Polymer Science Part B: Polymer Physics, Vol. 52, Issue 1 https://doi.org/10.1002/polb.23404	journal	November 2013
Block Copolymers for Fuel Cells Elabd, Yossef A.; Hickner, Michael A. Macromolecules, Vol. 44, Issue 1 https://doi.org/10.1021/ma101247c	journal	January 2011
Nanoporous Membranes Derived from Block Copolymers: From Drug Delivery to Water Filtration Jackson, Elizabeth A.; Hillmyer, Marc A. ACS Nano, Vol. 4, Issue 7 https://doi.org/10.1021/nn1014006	journal	June 2010
Responsive Block Copolymer Photonics Triggered by Protein–Polyelectrolyte Coacervation Fan, Yin; Tang, Shengchang; Thomas, Edwin L. ACS Nano, Vol. 8, Issue 11 https://doi.org/10.1021/nn504565r	journal	November 2014
Simulation of local ion transport in lamellar block copolymer electrolytes based on electron micrographs Chintapalli, Mahati; Higa, Kenneth; Chen, X. Chelsea Journal of Polymer Science Part B: Polymer Physics, Vol. 55, Issue 3 https://doi.org/10.1002/polb.24268	journal	December 2016
Polymer Vesicles Discher, D. E. Science, Vol. 297, Issue 5583 https://doi.org/10.1126/science.1074972	journal	August 2002
Surfactant self-assembly objects as novel drug delivery vehicles Drummond, Calum J.; Fong, Celesta Current Opinion in Colloid & Interface Science, Vol. 4, Issue 6 https://doi.org/10.1016/S1359-0294(00)00020-0	journal	December 1999
Tunable morphologies from charged block copolymers Goswami, Monojoy; Sumpter, Bobby G.; Huang, Tianzi Soft Matter, Vol. 6, Issue 24 https://doi.org/10.1039/c0sm00733a	journal	January 2010
Breakdown of Inverse Morphologies in Charged Diblock Copolymers Goswami, Monojoy; Kumar, Rajeev; Sumpter, Bobby G. The Journal of Physical Chemistry B, Vol. 115, Issue 13 https://doi.org/10.1021/jp111001n	journal	April 2011
Coassembly of Poly(ethylene oxide)- block -poly(methacrylic acid) and N -Dodecylpyridinium Chloride in Aqueous Solutions Leading to Ordered Micellar Assemblies within Copolymer Aggregates Uchman, Mariusz; Štěpánek, Miroslav; Prévost, Sylvain Macromolecules, Vol. 45, Issue 16 https://doi.org/10.1021/ma301510j	journal	July 2012
Thermodynamic and Kinetic Aspects of Coassembly of PEO–PMAA Block Copolymer and DPCl Surfactants into Ordered Nanoparticles in Aqueous Solutions Studied by ITC, NMR, and Time-Resolved SAXS Techniques Uchman, Mariusz; Gradzielski, Michael; Angelov, Borislav Macromolecules, Vol. 46, Issue 6 https://doi.org/10.1021/ma302503w	journal	March 2013
Morphologies of block copolymers composed of charged and neutral blocks Wang, Xiaojun; Goswami, Monojoy; Kumar, Rajeev Soft Matter, Vol. 8, Issue 11 https://doi.org/10.1039/c2sm07223h	journal	January 2012
Asymmetrical self-assembly from fluorinated and sulfonated block copolymers in aqueous media Wang, Xiaojun; Hong, Kunlun; Baskaran, Durairaj Soft Matter, Vol. 7, Issue 18 https://doi.org/10.1039/c1sm06040f	journal	January 2011
Surfactant-Mediated Polyelectrolyte Self-Assembly in a Polyelectrolyte–Surfactant Complex Goswami, Monojoy; Borreguero, Jose M.; Pincus, Philip A. Macromolecules, Vol. 48, Issue 24 https://doi.org/10.1021/acs.macromol.5b02145	journal	November 2015
Unraveling the Agglomeration Mechanism in Charged Block Copolymer and Surfactant Complexes Borreguero, Jose M.; Pincus, Philip A.; Sumpter, Bobby G. Macromolecules, Vol. 50, Issue 3 https://doi.org/10.1021/acs.macromol.6b02319	journal	January 2017
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
Structure of colloidal complexes obtained from neutral/poly- electrolyte copolymers and oppositely charged surfactants Berret, J. -F.; Cristobal, G.; Hervé, P. The European Physical Journal E, Vol. 9, Issue 4 https://doi.org/10.1140/epje/i2002-10063-7	journal	November 2002
Probing Oppositely Charged Surfactant and Copolymer Interactions by Isothermal Titration Microcalorimetry Courtois, J.; Berret, J. -F. Langmuir, Vol. 26, Issue 14 https://doi.org/10.1021/la101475x	journal	June 2010
Accurate Free Energies of Micelle Formation ^† Pool, René; Bolhuis, Peter G. The Journal of Physical Chemistry B, Vol. 109, Issue 14 https://doi.org/10.1021/jp045576f	journal	April 2005
Role of Condensed Counterions in the Thermodynamics of Surfactant Micelle Formation with and without Oppositely Charged Polyelectrolytes Konop, Andrew J.; Colby, Ralph H. Langmuir, Vol. 15, Issue 1 https://doi.org/10.1021/la980782y	journal	December 1998
Organic versus hybrid coacervate complexes: co-assembly and adsorption properties Qi, Ling; Chapel, Jean-Paul; Castaing, Jean-Christophe Soft Matter, Vol. 4, Issue 3 https://doi.org/10.1039/b716178f	journal	January 2008
Polyelectrolyte surfactant complexes at interfaces and in bulk Guillot, Samuel; McLoughlin, Daragh; Jain, Nirmesh Journal of Physics: Condensed Matter, Vol. 15, Issue 1 https://doi.org/10.1088/0953-8984/15/1/328	journal	December 2002
Polymer–surfactant complexation in polyelectrolyte multilayer assemblies Johal, Malkiat S.; Chiarelli, Peter A. Soft Matter, Vol. 3, Issue 1 https://doi.org/10.1039/B609045C	journal	January 2007
Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation Kremer, Kurt; Grest, Gary S. The Journal of Chemical Physics, Vol. 92, Issue 8 https://doi.org/10.1063/1.458541	journal	April 1990
Self-assembly and structural relaxation in a model ionomer melt Goswami, Monojoy; Borreguero, Jose M.; Sumpter, Bobby G. The Journal of Chemical Physics, Vol. 142, Issue 8 https://doi.org/10.1063/1.4913517	journal	February 2015
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
Entropy and enthalpy of polyelectrolyte complexation: Langevin dynamics simulations Ou, Zhaoyang; Muthukumar, M. The Journal of Chemical Physics, Vol. 124, Issue 15 https://doi.org/10.1063/1.2178803	journal	April 2006
Modulation of the Mechanical Properties of Hydrophobically Modified Supramolecular Hydrogels by Surfactant-Driven Structural Rearrangement Wang, Chao; Wiener, Clinton G.; Cheng, Ziwei Macromolecules, Vol. 49, Issue 23 https://doi.org/10.1021/acs.macromol.6b01813	journal	November 2016
Nonlinear Rheology of Lightly Sulfonated Polystyrene Ionomers Qiao, Xiuying; Weiss, R. A. Macromolecules, Vol. 46, Issue 6 https://doi.org/10.1021/ma3026496	journal	March 2013
Molecular dynamics study of the structure of an oppositely charged polyelectrolyte and an ionic surfactant at the air/water interface Wang, Hua; Zhang, Heng; Yuan, Shiling Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 454 https://doi.org/10.1016/j.colsurfa.2014.04.009	journal	July 2014
Mean square displacement analysis of single-particle trajectories with localization error: Brownian motion in an isotropic medium Michalet, Xavier Physical Review E, Vol. 82, Issue 4 https://doi.org/10.1103/PhysRevE.82.041914	journal	October 2010
Effects of Polyelectrolytes on the Structures and Interactions of Surfactant Aggregates Ilekti, P.; Martin, T.; Cabane, B. The Journal of Physical Chemistry B, Vol. 103, Issue 45 https://doi.org/10.1021/jp991259a	journal	October 1999
Aggregation behavior of a PEO–PPO–PEO block copolymer + ionic surfactants mixed systems in water and aqueous salt solutions Mata, J.; Joshi, T.; Varade, D. Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 247, Issue 1-3 https://doi.org/10.1016/j.colsurfa.2004.07.011	journal	October 2004
Effect of Long Chain Alcohols on Micellar Relaxation Time and Foaming Properties of Sodium Dodecyl Sulfate Solutions Patist, Alexander; Axelberd, Teri; Shah, Dinesh O. Journal of Colloid and Interface Science, Vol. 208, Issue 1 https://doi.org/10.1006/jcis.1998.5830	journal	December 1998
Effect of micellar lifetime on the wetting time of cotton in sodium dodecyl sulfate solutions Oh, Seong Geun; Shah, Dinesh O. Langmuir, Vol. 8, Issue 4 https://doi.org/10.1021/la00040a036	journal	April 1992
Systematic Dielectric Relaxation Study of Solid-Like Polyelectrolyte−Surfactant Complexes formed between Poly(styrenesulfonate) and Cationic Surfactants Nakamura, Kenji; Fukao, Koji Macromolecules, Vol. 44, Issue 8 https://doi.org/10.1021/ma102808y	journal	April 2011
On the scattering properties of polyelectrolyte gels Barrat, Jean-Louis; Joanny, Jean-Fran�ois; Pincus, Phil Journal de Physique II, Vol. 2, Issue 8 https://doi.org/10.1051/jp2:1992219	journal	August 1992
Controlling electrostatic co-assembly using ion-containing copolymers: From surfactants to nanoparticles Berret, J. -F. Advances in Colloid and Interface Science, Vol. 167, Issue 1-2 https://doi.org/10.1016/j.cis.2011.01.008	journal	September 2011
Colloidal Complexes Obtained from Charged Block Copolymers and Surfactants: A Comparison between Small-Angle Neutron Scattering, Cryo-TEM, and Simulations Berret, Jean-François; Hervé, Pascal; Aguerre-Chariol, Olivier The Journal of Physical Chemistry B, Vol. 107, Issue 32 https://doi.org/10.1021/jp027740+	journal	June 2003

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