Investigation of the microstructure of micelles formed by hard-sphere chains interacting via size nonadditivity by discontinuous molecular dynamics simulation.
Micelle formation by short nonadditive hard surfactant chains was investigated at different size ratios, reduced densities, and nonadditivity parameters using molecular dynamics simulation. It was found that spherical, cylindrical, lamellar, and reverse micelles can form in systems with different head, tail, and solvent characteristics. Hard-core surfactant chains composed of a head segment and three tail segments were simulated in a solvent of hard spheres. The formation of micelles was found to be a strong function of the packing fraction and nonadditivity parameter. Micelles were more stable at higher densities and larger nonadditivity parameters. At lower densities, micelles tended to break into small, dynamic globules.
Abu-Sharkh
Basel F
BF
Department of Chemical Engineering, KFUPM, Dhahran 31261, Saudi Arabia. sharkh@kfupm.edu.sa
Hamad
Esam Z
EZ
D003198:Computer Simulation; D008823:Micelles; D008956:Models, Chemical; D049329:Nanostructures / Q000737:chemistry*; D010316:Particle Size; D013499:Surface Properties; D013501:Surface-Active Agents / Q000737:chemistry
D008823:Micelles; D013501:Surface-Active Agents