Accurate free energies of micelle formation.
We determine the free energy of micelle formation for model surfactants in a Lennard-Jones solvent by employing a hybrid semi-grand Monte Carlo simulation scheme in combination with umbrella sampling and configurational bias techniques. Comparing the results to theoretical prediction, we obtain good agreement for large micellar sizes. We also study the effect of changing the surfactant headgroup size and tail length on the critical micelle concentration. The values of and the trends in the calculated critical micelle concentrations do agree with experimental observation for nonionic surfactants. The results open up the way for the calculation of critical micelle concentrations using realistic atomic force fields.
Pool
René
R
van't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands.
Bolhuis
Peter G
PG