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Molecular Dynamics Simulations of Adsorption of Poly(acrylic acid) and Poly(methacrylic acid) on Dodecyltrimethylammonium Chloride Micelle in Water: Effect of Charge Density
, Muralidharan S. Sulatha
Published in American Chemical Society
2015
PMID: 26355463
Volume: 119
   
Issue: 38
Pages: 12526 - 12539
Abstract
We have investigated the interaction of dodecyltrimethylammonium chloride (DoTA) micelle with weak polyelectrolytes, poly(acrylic acid) and poly(methacrylic acid). Anionic as well as un-ionized forms of the polyelectrolytes were studied. Polyelectrolyte-surfactant complexes were formed within 5-11 ns of the simulation time and were found to be stable. Association is driven purely by electrostatic interactions for anionic chains whereas dispersion interactions also play a dominant role in the case of un-ionized chains. Surfactant headgroup nitrogen atoms are in close contact with the carboxylic oxygens of the polyelectrolyte chain at a distance of 0.35 nm. In the complexes, the polyelectrolyte chains are adsorbed on to the hydrophilic micellar surface and do not penetrate into the hydrophobic core of the micelle. Polyacrylate chain shows higher affinity for complex formation with DoTA as compared to polymethacrylate chain. Anionic polyelectrolyte chains show higher interaction strength as compared to corresponding un-ionized chains. Anionic chains act as polymeric counterion in the complexes, resulting in the displacement of counterions (Na+ and Cl-) into the bulk solution. Anionic chains show distinct shrinkage upon adsorption onto the micelle. Detailed information about the microscopic structure and binding characteristics of these complexes is in agreement with available experimental literature. © 2015 American Chemical Society.
About the journal
JournalData powered by TypesetJournal of Physical Chemistry B
PublisherData powered by TypesetAmerican Chemical Society
ISSN15206106
Open AccessNo
Concepts (51)
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    Association reactions
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    Carboxylic acids
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    Ionization
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    Ionization of gases
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    Micelles
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    Molecular dynamics
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    Organic acids
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    Polyacrylates
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    Polyelectrolytes
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    Surface active agents
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    ANIONIC POLY-ELECTROLYTES
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    BINDING CHARACTERISTICS
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    Dispersion interaction
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    DODECYLTRIMETHYLAMMONIUM CHLORIDE
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    MICROSCOPIC STRUCTURES
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    Molecular dynamics simulations
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    POLY (METHACRYLIC ACID)
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    POLYELECTROLYTE-SURFACTANT COMPLEXES
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    Chains
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    Acrylic acid resin
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    Carbopol 940
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    CETYLPYRIDINIUM SALT
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    Dodecyltrimethylammonium
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    Ion
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    Micelle
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    Nitrogen
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    Oxygen
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    POLYMETHACRYLIC ACID
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    Polymethacrylic acid derivative
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    Quaternary ammonium derivative
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    Sodium
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    Solvent
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    Surfactant
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    Water
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    Adsorption
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    Chemical phenomena
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    Chemical structure
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    Chemistry
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    Static electricity
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    Time factor
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    Acrylic resins
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    CETYLPYRIDINIUM
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    Hydrophobic and hydrophilic interactions
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    Ions
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    Molecular dynamics simulation
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    Molecular structure
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    Polymethacrylic acids
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    Quaternary ammonium compounds
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    Solvents
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    Surface-active agents
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    Time factors