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

Abstract

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.

Authors:

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)

Publication Date:: Wed Nov 25 00:00:00 EST 2015

Research Org.:: 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 Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1286931

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Macromolecules

Additional Journal Information:: Journal Volume: 48; Journal Issue: 24; Journal ID: ISSN 0024-9297

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats


                    Goswami, Monojoy, Borreguero Calvo, Jose M., Pincus, Phillip A., and Sumpter, Bobby G. Surfactant mediated polyelectrolyte self-assembly.  United States: N. p., 2015. 
Web.  doi:10.1021/acs.macromol.5b02145.

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                    Goswami, Monojoy, Borreguero Calvo, Jose M., Pincus, Phillip A., & Sumpter, Bobby G. Surfactant mediated polyelectrolyte self-assembly.  United States.  https://doi.org/10.1021/acs.macromol.5b02145

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                    Goswami, Monojoy, Borreguero Calvo, Jose M., Pincus, Phillip A., and Sumpter, Bobby G. Wed .  
"Surfactant mediated polyelectrolyte self-assembly".  United States.  https://doi.org/10.1021/acs.macromol.5b02145.  https://www.osti.gov/servlets/purl/1286931.

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@article{osti_1286931,

  title        = {Surfactant mediated polyelectrolyte self-assembly},

  author       = {Goswami, Monojoy and Borreguero Calvo, Jose M. and Pincus, Phillip A. and Sumpter, Bobby G.},

  abstractNote = {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.},

  doi          = {10.1021/acs.macromol.5b02145},

  journal      = {Macromolecules},

  number       = 24,

  volume       = 48,

  place        = {United States},

  year         = {Wed Nov 25 00:00:00 EST 2015},

  month        = {Wed Nov 25 00:00:00 EST 2015}

}

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Title: Surfactant mediated polyelectrolyte self-assembly

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Monte Carlo Simulations of Polyelectrolytes at Charged Micelles. 3. Effects of Surfactant Tail Length journal, July 1997

Effects of Salt on Polyelectrolyte−Micelle Coacervation journal, October 1999

Polyelectrolyte−Micelle Coacervation: Effects of Micelle Surface Charge Density, Polymer Molecular Weight, and Polymer/Surfactant Ratio journal, April 2000

Langevin dynamics simulation of counterion distribution around isolated flexible polyelectrolyte chains journal, June 2002

Effect of Charge Density on the Cooperative Binding Isotherm of Surfactant Ion to Polyelectrolyte journal, March 1990

Universal Binding Behavior for Ionic Alkyl Surfactants with Oppositely Charged Polyelectrolytes journal, November 2013

Mixtures of Mucin and Oppositely Charged Surfactant Aggregates with Varying Charge Density. Phase Behavior, Association, and Dynamics journal, August 2005

Effect of Hydrophilicity or Hydrophobicity of Polyelectrolyte on the Interaction between Polyelectrolyte and Surfactants: Molecular Dynamics Simulations journal, April 2012

Interactions between ionic liquid surfactant [C12mim]Br and DNA in dilute brine 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 journal, August 2014

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

Accurate Free Energies of Micelle Formation † journal, April 2005

Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation 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 journal, August 2014

Complex coacervate core micelles journal, March 2009

The viscosity of polymer–surfactant mixtures in water 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 journal, April 2013

Polyelectrolytes near the rod limit journal, March 1977

Polyelectrolytes in Salt Solutions: Molecular Dynamics Simulations journal, July 2011

Molecular Dynamics Simulations of Polyelectrolyte−Polyampholyte Complexes. Effect of Solvent Quality and Salt Concentration journal, December 2006

Radius of gyration of a polyion in salt free polyelectrolyte solutions measured by S. A. N. S. journal, January 1985

Characteristic lengths and the structure of salt free polyelectrolyte solutions. A small angle neutron scattering study journal, December 1985

Electrostatic contribution to the persistence length of a polyelectrolyte journal, June 1982

The structure and interaction mechanism of a polyelectrolyte complex: a dissipative particle dynamics study journal, January 2015

Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers journal, July 2012

Dynamics of Semidilute Polyelectrolyte Solutions journal, November 1994

Rouse Dynamics of Polyelectrolyte Solutions: Molecular Dynamics Study journal, October 2007

Dynamics of Stretched Polymer Chains journal, January 1977

On the scattering properties of polyelectrolyte gels journal, August 1992

Limiting Laws and Counterion Condensation in Polyelectrolyte Solutions I. Colligative Properties journal, August 1969

One-dimensional potential of mean force underestimates activation barrier for transport across flexible lipid membranes journal, October 2013

Self-Assembly of Ionic Surfactants in Polyelectrolyte Solutions: A Model for Mixtures of Opposite Charge journal, June 2001

Transition from Unilamellar to Bilamellar Vesicles Induced by an Amphiphilic Biopolymer journal, January 2006

Compact Polyelectrolyte Complexes: “Saloplastic” Candidates for Biomaterials journal, October 2009

Computer study of the solubilization of polymer chains in polyelectrolyte complex cores of polymeric nanoparticles in aqueous media journal, January 2018

Hydrophobic ion pairing: encapsulating small molecules, peptides, and proteins into nanocarriers journal, January 2019

Influence of p H on the formation of a polyelectrolyte complex by dissipative particle dynamics simulation: From an extended to a compact shape journal, July 2019

Intermolecular Interactions in Polyelectrolyte and Surfactant Complexes in Solution journal, December 2018

Morphological control of self-assembled multivalent (SAMul) heparin binding in highly competitive media journal, January 2017

Amending the Structure of Renewable Carbon from Biorefinery Waste-Streams for Energy Storage Applications journal, May 2018

The biphasic effect of ABA triblock copolymers on the self-assembly of surfactants: insight from dissipative particle dynamics journal, January 2019

Amending the Structure of Renewable Carbon from Biorefinery Waste-Streams for Energy Storage Applications journal, May 2018

Intermolecular Interactions in Polyelectrolyte and Surfactant Complexes in Solution journal, December 2018

Assembled Materials: Polyelectrolyte-Surfactant Complexes
journal, April 2000

Polyelectrolyte–surfactant complexes (synthesis, structure and materials aspects)
journal, October 2002

Surfactant−DNA Gel Particles: Formation and Release Characteristics
journal, November 2007

Theory of polyelectrolytes in solutions and at surfaces
journal, November 2005

Electrostatics of rigid polyelectrolytes
journal, December 2006

Statics and dynamics of strongly charged soft matter
journal, September 2005

Restoration of Large Damage Volumes in Polymers
journal, May 2014

Transdermal drug delivery
journal, November 2008

Surfactant self-assembly objects as novel drug delivery vehicles
journal, December 1999

Cationic microparticles: A potent delivery system for DNA vaccines
journal, January 2000

Polyelectrolyte-Surfactant Complexes: A New Type of Solid, Mesomorphous Material
journal, October 1994

Dielectric and Mechanic Relaxation in Polyelectrolyte-Supported Bilayer Stacks: A Model for the Dynamics of Membranes?
journal, January 1996

Entropy and enthalpy of polyelectrolyte complexation: Langevin dynamics simulations
journal, April 2006

Theory of counter-ion condensation on flexible polyelectrolytes: Adsorption mechanism
journal, May 2004

Complexes of polyelectrolytes and oppositely charged ionic surfactants
journal, June 2003

Polyelectrolyte–surfactant complex: phases of self-assembled structures
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
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
journal, March 2013

Mesoscopic Simulation of Polymer−Surfactant Aggregation
journal, September 2000

Monte Carlo Simulations of Polyelectrolytes at Charged Micelles. 1. Effects of Chain Flexibility
journal, January 1996

Monte Carlo Simulations of Polyelectrolytes at Charged Micelles. 2. Effects of Linear Charge Density
journal, January 1996

Monte Carlo Simulations of Polyelectrolytes at Charged Micelles. 3. Effects of Surfactant Tail Length
journal, July 1997

Effects of Salt on Polyelectrolyte−Micelle Coacervation
journal, October 1999

Polyelectrolyte−Micelle Coacervation: Effects of Micelle Surface Charge Density, Polymer Molecular Weight, and Polymer/Surfactant Ratio
journal, April 2000

Langevin dynamics simulation of counterion distribution around isolated flexible polyelectrolyte chains
journal, June 2002

Effect of Charge Density on the Cooperative Binding Isotherm of Surfactant Ion to Polyelectrolyte
journal, March 1990

Universal Binding Behavior for Ionic Alkyl Surfactants with Oppositely Charged Polyelectrolytes
journal, November 2013

Mixtures of Mucin and Oppositely Charged Surfactant Aggregates with Varying Charge Density. Phase Behavior, Association, and Dynamics
journal, August 2005

Effect of Hydrophilicity or Hydrophobicity of Polyelectrolyte on the Interaction between Polyelectrolyte and Surfactants: Molecular Dynamics Simulations
journal, April 2012

Interactions between ionic liquid surfactant [C12mim]Br and DNA in dilute brine
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
journal, August 2014

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

Accurate Free Energies of Micelle Formation ^†
journal, April 2005

Dynamics of entangled linear polymer melts: A molecular‐dynamics simulation
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
journal, August 2014

Complex coacervate core micelles
journal, March 2009

The viscosity of polymer–surfactant mixtures in water
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
journal, April 2013

Polyelectrolytes near the rod limit
journal, March 1977

Polyelectrolytes in Salt Solutions: Molecular Dynamics Simulations
journal, July 2011

Molecular Dynamics Simulations of Polyelectrolyte−Polyampholyte Complexes. Effect of Solvent Quality and Salt Concentration
journal, December 2006

Radius of gyration of a polyion in salt free polyelectrolyte solutions measured by S. A. N. S.
journal, January 1985

Characteristic lengths and the structure of salt free polyelectrolyte solutions. A small angle neutron scattering study
journal, December 1985

Electrostatic contribution to the persistence length of a polyelectrolyte
journal, June 1982

The structure and interaction mechanism of a polyelectrolyte complex: a dissipative particle dynamics study
journal, January 2015

Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers
journal, July 2012

Dynamics of Semidilute Polyelectrolyte Solutions
journal, November 1994

Rouse Dynamics of Polyelectrolyte Solutions: Molecular Dynamics Study
journal, October 2007

Dynamics of Stretched Polymer Chains
journal, January 1977

On the scattering properties of polyelectrolyte gels
journal, August 1992

Limiting Laws and Counterion Condensation in Polyelectrolyte Solutions I. Colligative Properties
journal, August 1969

One-dimensional potential of mean force underestimates activation barrier for transport across flexible lipid membranes
journal, October 2013

Self-Assembly of Ionic Surfactants in Polyelectrolyte Solutions: A Model for Mixtures of Opposite Charge
journal, June 2001

Transition from Unilamellar to Bilamellar Vesicles Induced by an Amphiphilic Biopolymer
journal, January 2006

Compact Polyelectrolyte Complexes: “Saloplastic” Candidates for Biomaterials
journal, October 2009

Computer study of the solubilization of polymer chains in polyelectrolyte complex cores of polymeric nanoparticles in aqueous media
journal, January 2018

Hydrophobic ion pairing: encapsulating small molecules, peptides, and proteins into nanocarriers
journal, January 2019

Influence of $p H$ on the formation of a polyelectrolyte complex by dissipative particle dynamics simulation: From an extended to a compact shape
journal, July 2019

Intermolecular Interactions in Polyelectrolyte and Surfactant Complexes in Solution
journal, December 2018

Morphological control of self-assembled multivalent (SAMul) heparin binding in highly competitive media
journal, January 2017

Amending the Structure of Renewable Carbon from Biorefinery Waste-Streams for Energy Storage Applications
journal, May 2018

The biphasic effect of ABA triblock copolymers on the self-assembly of surfactants: insight from dissipative particle dynamics
journal, January 2019

Amending the Structure of Renewable Carbon from Biorefinery Waste-Streams for Energy Storage Applications
journal, May 2018

Intermolecular Interactions in Polyelectrolyte and Surfactant Complexes in Solution
journal, December 2018