Surfactant mediated polyelectrolyte self-assembly

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

doi:10.1021/acs.macromol.5b02145

Title: Surfactant mediated polyelectrolyte self-assembly

Journal Article · Wed Nov 25 00:00:00 EST 2015 · Macromolecules

DOI:https://doi.org/10.1021/acs.macromol.5b02145· OSTI ID:1286931

Goswami, Monojoy ^[1]; Borreguero Calvo, Jose M. ^[1]; Pincus, Phillip A. ^[2]; Sumpter, Bobby G. ^[1]

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

Self-assembly and dynamics of polyelectrolyte (PE) surfactant complex (PES) is investigated using molecular dynamics simulations. The complexation is systematically studied for five different PE backbone charge densities. At a fixed surfactant concentration the PES complexation exhibits pearl-necklace to agglomerated double spherical structures with a PE chain decorating the surfactant micelles. The counterions do not condense on the complex, but are released in the medium with a random distribution. The relaxation dynamics for three different length scales, polymer chain, segmental and monomer, show distinct features of the charge and neutral species; the counterions are fastest followed by the PE chain and surfactants. The surfactant heads and tails have the slowest relaxation due to their restricted movement inside the agglomerated structure. At the shortest length scale, all the charge and neutral species show similar relaxation dynamics confirming Rouse behavior at monomer length scales. Overall, the present study highlights the structure-property relationship for polymer-surfactant complexation. These results will help improve the understanding of PES complex and should aid in the design of better materials for future applications.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Joint Institute for Computational Sciences (JICS)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1286931

Journal Information:: Macromolecules, Vol. 48, Issue 24; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 40 works

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References (55)

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
Polyelectrolyte–surfactant complexes (synthesis, structure and materials aspects) Thünemann, Andreas F. Progress in Polymer Science, Vol. 27, Issue 8 https://doi.org/10.1016/S0079-6700(02)00017-5	journal	October 2002
Surfactant−DNA Gel Particles: Formation and Release Characteristics Morán, M. Carmen; Miguel, M. Graça; Lindman, Björn Biomacromolecules, Vol. 8, Issue 12 https://doi.org/10.1021/bm700850z	journal	November 2007
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
Electrostatics of rigid polyelectrolytes Wong, Gerard C. L. Current Opinion in Colloid & Interface Science, Vol. 11, Issue 6 https://doi.org/10.1016/j.cocis.2006.12.003	journal	December 2006
Statics and dynamics of strongly charged soft matter Boroudjerdi, H.; Kim, Y.; Naji, A. Physics Reports, Vol. 416, Issue 3-4 https://doi.org/10.1016/j.physrep.2005.06.006	journal	September 2005
Restoration of Large Damage Volumes in Polymers White, S. R.; Moore, J. S.; Sottos, N. R. Science, Vol. 344, Issue 6184 https://doi.org/10.1126/science.1251135	journal	May 2014
Transdermal drug delivery Prausnitz, Mark R.; Langer, Robert Nature Biotechnology, Vol. 26, Issue 11 https://doi.org/10.1038/nbt.1504	journal	November 2008
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
Cationic microparticles: A potent delivery system for DNA vaccines Singh, M.; Briones, M.; Ott, G. Proceedings of the National Academy of Sciences, Vol. 97, Issue 2 https://doi.org/10.1073/pnas.97.2.811	journal	January 2000
Polyelectrolyte-Surfactant Complexes: A New Type of Solid, Mesomorphous Material Antonietti, Markus; Conrad, Juergen; Thuenemann, Andreas Macromolecules, Vol. 27, Issue 21 https://doi.org/10.1021/ma00099a011	journal	October 1994
Dielectric and Mechanic Relaxation in Polyelectrolyte-Supported Bilayer Stacks: A Model for the Dynamics of Membranes? Antonietti, Markus; Neese, Martin; Blum, Gernot Langmuir, Vol. 12, Issue 18 https://doi.org/10.1021/la960221b	journal	January 1996
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
Theory of counter-ion condensation on flexible polyelectrolytes: Adsorption mechanism Muthukumar, M. The Journal of Chemical Physics, Vol. 120, Issue 19 https://doi.org/10.1063/1.1701839	journal	May 2004
Complexes of polyelectrolytes and oppositely charged ionic surfactants von Ferber, C.; Löwen, H. The Journal of Chemical Physics, Vol. 118, Issue 23 https://doi.org/10.1063/1.1574782	journal	June 2003
Polyelectrolyte–surfactant complex: phases of self-assembled structures von Ferber, C.; Löwen, H. Faraday Discuss., Vol. 128 https://doi.org/10.1039/b404677c	journal	January 2005
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
Mesoscopic Simulation of Polymer−Surfactant Aggregation Groot, Robert D. Langmuir, Vol. 16, Issue 19 https://doi.org/10.1021/la000010d	journal	September 2000
Monte Carlo Simulations of Polyelectrolytes at Charged Micelles. 1. Effects of Chain Flexibility Wallin, Torsten; Linse, Per Langmuir, Vol. 12, Issue 2 https://doi.org/10.1021/la950362y	journal	January 1996
Monte Carlo Simulations of Polyelectrolytes at Charged Micelles. 2. Effects of Linear Charge Density Wallin, Torsten; Linse, Per The Journal of Physical Chemistry, Vol. 100, Issue 45 https://doi.org/10.1021/jp961041d	journal	January 1996
Monte Carlo Simulations of Polyelectrolytes at Charged Micelles. 3. Effects of Surfactant Tail Length Wallin, Torsten; Linse, Per The Journal of Physical Chemistry B, Vol. 101, Issue 28 https://doi.org/10.1021/jp970224c	journal	July 1997
Effects of Salt on Polyelectrolyte−Micelle Coacervation Wang, Yilin; Kimura, Kozue; Huang, Qingrong Macromolecules, Vol. 32, Issue 21 https://doi.org/10.1021/ma990972v	journal	October 1999
Polyelectrolyte−Micelle Coacervation: Effects of Micelle Surface Charge Density, Polymer Molecular Weight, and Polymer/Surfactant Ratio Wang, Yilin; Kimura, Kozue; Dubin, Paul L. Macromolecules, Vol. 33, Issue 9 https://doi.org/10.1021/ma991886y	journal	April 2000
Langevin dynamics simulation of counterion distribution around isolated flexible polyelectrolyte chains Liu, S.; Muthukumar, M. The Journal of Chemical Physics, Vol. 116, Issue 22 https://doi.org/10.1063/1.1476930	journal	June 2002
Effect of Charge Density on the Cooperative Binding Isotherm of Surfactant Ion to Polyelectrolyte Satake, Iwao; Takahashi, Toshi; Hayakawa, Katumitu Bulletin of the Chemical Society of Japan, Vol. 63, Issue 3 https://doi.org/10.1246/bcsj.63.926	journal	March 1990
Universal Binding Behavior for Ionic Alkyl Surfactants with Oppositely Charged Polyelectrolytes Li, Dongcui; Wagner, Norman J. Journal of the American Chemical Society, Vol. 135, Issue 46 https://doi.org/10.1021/ja408587u	journal	November 2013
Mixtures of Mucin and Oppositely Charged Surfactant Aggregates with Varying Charge Density. Phase Behavior, Association, and Dynamics Lafitte, Géraldine; Thuresson, Krister; Söderman, Olle Langmuir, Vol. 21, Issue 16 https://doi.org/10.1021/la0472807	journal	August 2005
Effect of Hydrophilicity or Hydrophobicity of Polyelectrolyte on the Interaction between Polyelectrolyte and Surfactants: Molecular Dynamics Simulations Liu, Zhenhai; Shang, Yazhuo; Feng, Jian The Journal of Physical Chemistry B, Vol. 116, Issue 18 https://doi.org/10.1021/jp212089d	journal	April 2012
Interactions between ionic liquid surfactant [C12mim]Br and DNA in dilute brine He, Yunfei; Shang, Yazhuo; Liu, Zhenhai Colloids and Surfaces B: Biointerfaces, Vol. 101 https://doi.org/10.1016/j.colsurfb.2012.07.027	journal	January 2013
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
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
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
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
Microscopic Evidence of “Necklace and Bead”-Like Morphology of Polymer–Surfactant Complexes: A Comparative Study on Poly(vinylpyrrolidone)–Sodium Dodecyl Sulfate and Poly(diallyldimethylammonium chloride)–Sodium Dodecyl Sulfate Systems Chatterjee, Surajit; Prajapati, Roopali; Bhattacharya, Arpan Langmuir, Vol. 30, Issue 32 https://doi.org/10.1021/la5022615	journal	August 2014
Complex coacervate core micelles Voets, Ilja K.; de Keizer, Arie; Cohen Stuart, Martien A. Advances in Colloid and Interface Science, Vol. 147-148 https://doi.org/10.1016/j.cis.2008.09.012	journal	March 2009
The viscosity of polymer–surfactant mixtures in water Chari, K.; Antalek, B.; Lin, M. Y. The Journal of Chemical Physics, Vol. 100, Issue 7 https://doi.org/10.1063/1.467194	journal	April 1994
Polyelectrolyte–Surfactant Complexes of Poly[3,5-bis(dimethylaminomethyl)-4-hydroxystyrene]- block -poly(ethylene oxide) and Sodium Dodecyl Sulfate: Anomalous Self-Assembly Behavior Hajduová, Jana; Procházka, Karel; Šlouf, Miroslav Langmuir, Vol. 29, Issue 18 https://doi.org/10.1021/la400583z	journal	April 2013
Polyelectrolytes near the rod limit Odijk, Theo Journal of Polymer Science: Polymer Physics Edition, Vol. 15, Issue 3 https://doi.org/10.1002/pol.1977.180150307	journal	March 1977
Polyelectrolytes in Salt Solutions: Molecular Dynamics Simulations Carrillo, Jan-Michael Y.; Dobrynin, Andrey V. Macromolecules, Vol. 44, Issue 14 https://doi.org/10.1021/ma2007943	journal	July 2011
Molecular Dynamics Simulations of Polyelectrolyte−Polyampholyte Complexes. Effect of Solvent Quality and Salt Concentration Jeon, Junhwan; Dobrynin, Andrey V. The Journal of Physical Chemistry B, Vol. 110, Issue 48 https://doi.org/10.1021/jp064288b	journal	December 2006
Radius of gyration of a polyion in salt free polyelectrolyte solutions measured by S. A. N. S. Nierlich, M.; Boué, F.; Lapp, A. Journal de Physique, Vol. 46, Issue 4 https://doi.org/10.1051/jphys:01985004604064900	journal	January 1985
Characteristic lengths and the structure of salt free polyelectrolyte solutions. A small angle neutron scattering study Nierlich, M.; Boue, F.; Lapp, A. Colloid & Polymer Science, Vol. 263, Issue 12 https://doi.org/10.1007/BF01410988	journal	December 1985
Electrostatic contribution to the persistence length of a polyelectrolyte Le Bret, Marc The Journal of Chemical Physics, Vol. 76, Issue 12 https://doi.org/10.1063/1.443027	journal	June 1982
The structure and interaction mechanism of a polyelectrolyte complex: a dissipative particle dynamics study Meneses-Juárez, Efrain; Márquez-Beltrán, César; Rivas-Silva, Juan Francisco Soft Matter, Vol. 11, Issue 29 https://doi.org/10.1039/C5SM00911A	journal	January 2015
Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers Lindner, Benjamin; Smith, Jeremy C. Computer Physics Communications, Vol. 183, Issue 7 https://doi.org/10.1016/j.cpc.2012.02.010	journal	July 2012
Dynamics of Semidilute Polyelectrolyte Solutions Rubinstein, Michael; Colby, Ralph H.; Dobrynin, Andrey V. Physical Review Letters, Vol. 73, Issue 20 https://doi.org/10.1103/PhysRevLett.73.2776	journal	November 1994
Rouse Dynamics of Polyelectrolyte Solutions: Molecular Dynamics Study Liao, Qi; Carrillo, Jan-Michael Y.; Dobrynin, Andrey V. Macromolecules, Vol. 40, Issue 21 https://doi.org/10.1021/ma070666e	journal	October 2007
Dynamics of Stretched Polymer Chains Pincus, P. Macromolecules, Vol. 10, Issue 1 https://doi.org/10.1021/ma60055a042	journal	January 1977
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
Limiting Laws and Counterion Condensation in Polyelectrolyte Solutions I. Colligative Properties Manning, Gerald S. The Journal of Chemical Physics, Vol. 51, Issue 3 https://doi.org/10.1063/1.1672157	journal	August 1969
One-dimensional potential of mean force underestimates activation barrier for transport across flexible lipid membranes Kopelevich, Dmitry I. The Journal of Chemical Physics, Vol. 139, Issue 13 https://doi.org/10.1063/1.4823500	journal	October 2013
Self-Assembly of Ionic Surfactants in Polyelectrolyte Solutions: A Model for Mixtures of Opposite Charge Hansson, Per Langmuir, Vol. 17, Issue 14 https://doi.org/10.1021/la010390i	journal	June 2001
Transition from Unilamellar to Bilamellar Vesicles Induced by an Amphiphilic Biopolymer Lee, Jae-Ho; Agarwal, Vivek; Bose, Arijit Physical Review Letters, Vol. 96, Issue 4 https://doi.org/10.1103/PhysRevLett.96.048102	journal	January 2006
Compact Polyelectrolyte Complexes: “Saloplastic” Candidates for Biomaterials Porcel, Claudine H.; Schlenoff, Joseph B. Biomacromolecules, Vol. 10, Issue 11 https://doi.org/10.1021/bm900373c	journal	October 2009

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