Journal of Physical Chemistry, Vol.99, No.22, 9241-9247, 1995
An Approximation to Hydrophobic Attraction for Molecular-Dynamics of Self-Assembled Surfactant Aggregates
The measured long-range force between hydrophobic surfaces coated with surfactants is several orders of magnitude larger than the expected van der Waals attraction. Hydrophobic attraction of a magnitude similar to that found by experiment was applied to molecular dynamics simulations of surfactant micelles and bilayers. The force was approximated by multiplying normally accepted van der Waals attraction between hydrocarbon chains of surfactants by scaling factors within a commercial molecular dynamics software package. Micelles of sodium octanoate and N-octylbetaine and a bilayer of didodecyldimethylammonium bromide were simulated with all-atom and united-atom hydrocarbon chains, with and without water. Results were compared to simulations without the hydrophobic attraction. Inclusion of the approximate hydrophobic force provided dynamic aggregate structures for all simulations which more closely resembled models supported by experimental data, whether water was present or absent. Scaling of the hydrophobic attraction was used to provide simulations of gel and liquid crystal phases of the bilayer.
Keywords:SODIUM OCTANOATE MICELLES;AQUEOUS-SOLUTION;LONG-RANGE;LIPID BILAYER;FORCE-FIELD;SIMULATION;WATER;ELECTROLYTE;MONOLAYERS;PHASES