Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants

W. Shinoda, R. Devane, M. L. Klein

Research output: Contribution to journalArticlepeer-review

104 Citations (Scopus)


A new systematic approach to build coarse-grained (CG) molecular models for surfactants/water systems is proposed. A step-by-step approach using several molecular systems for the parameterization makes the CG model versatile and transferable. The intramolecular bond potentials are determined to reproduce the bond and angle distributions obtained from all-atom (AA) molecular dynamics (MD) simulations. A careful choice of the potential function for nonbonded interactions is essential for better structural properties. Density and surface/interfacial tension data are used for parameter fitting, because these thermodynamic properties are of key importance in characterizing the self-organized surfactant structure. Solvation (hydration) and transfer free energies, which play an essential role in determining the partition of solute molecules, are also taken into account in the model.

Original languageEnglish
Pages (from-to)27-36
Number of pages10
JournalMolecular Simulation
Issue number1-2
Publication statusPublished - Jan 2007
Externally publishedYes


  • Coarse graining
  • Hydration free energy
  • Molecular dynamics
  • Polyethylene glycol
  • Surface tension
  • Surfactant

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Chemical Engineering(all)
  • Modelling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics


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