Molecular dynamics simulations of surfactant self-organization at a solid-liquid interface

J Am Chem Soc. 2006 Jan 25;128(3):848-53. doi: 10.1021/ja054846k.

Abstract

Self-organization of aqueous surfactants at a planar graphite-like surface is studied by means of coarse-grain molecular dynamics simulations. The nonionic surfactant, n-alkyl poly(ethylene oxide), and water are both represented by coarse-grain models while an implicit representation is used for the graphite surface. The observed morphology of the aggregated surfactants depends on the alkyl chain length. Surfactants with a short chain form a monolayer on the graphite surface with a thickness roughly equal to that of the alkane tail. On the other hand, longer-tail surfactants form continuous hemicylinders on the surface with diameter approximately 5.0 +/- 0.5 nm, in good agreement with experimental AFM data.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Adsorption
  • Computer Simulation
  • Graphite / chemistry
  • Models, Molecular
  • Polyethylene Glycols / chemistry*
  • Surface Properties
  • Surface-Active Agents / chemistry*
  • Thermodynamics

Substances

  • Surface-Active Agents
  • Polyethylene Glycols
  • Graphite