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Self-assembly and viscosity changes of binary surfactant solutions: A molecular dynamics study.

Jun Zhou1, P G Ranjith1

  • 1Department of Civil Engineering, Monash University, Building 60, Melbourne, Victoria 3800, Australia.

Journal of Colloid and Interface Science
|December 7, 2020
PubMed
Summary

Molecular simulations reveal that the Martini force field accurately models surfactant self-assembly and synergistic micelle formation in binary ionic surfactant solutions. However, it does not fully capture viscosity enhancement with wormlike micelle formation.

Keywords:
CAPB/SDS mixtureMolecular dynamicsMorphology transitionSurfactant micelleViscosity

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Surfactant structure and self-assembly significantly impact solution viscosity.
  • Understanding binary ionic surfactant systems is crucial for various applications.

Purpose of the Study:

  • To model the synergistic effects in aggregation and viscosity changes of a binary ionic surfactant system using molecular simulations.
  • To evaluate the performance of the Martini force field in predicting surfactant self-assembly and solution properties.

Main Methods:

  • Coarse-grained molecular dynamics simulations were employed.
  • The Sodium Dodecyl Sulfate (SDS)/Cocamidopropyl Betaine (CAPB) binary surfactant solution was modeled.
  • Both equilibrium and non-equilibrium methods were used to calculate viscosity.

Main Results:

  • The new Martini force field version reasonably reproduced surfactant self-assembly, including synergistic micelle formation in SDS/CAPB systems.
  • Cylindrical and wormlike micelles formed at lower concentrations compared to pure systems.
  • Equilibrium and non-equilibrium viscosity calculations yielded comparable results, showing a linear increase with concentration for pure systems.

Conclusions:

  • The Martini force field is effective for modeling self-assembly and synergistic effects in binary surfactant solutions.
  • Further force field parameter optimization is needed to accurately capture viscosity enhancement associated with wormlike micelle formation.