Molecular Dynamics Simulations of Model Surfactants and Micelles

The conformations of hydrocarbon chains and surfactants in various media including dense nonpolar spheres, model water, oil “droplets” and model micelles have been studied via computer simulation. The static structure results are essentially independent of the intra- and intermolecular potential models and show that chain structure is the same in all environments except for single chains in model water. A computationally efficient “solvent field” potential has been used for “droplets” and model micelles yielding excellent agreement with available neutron scattering and NMR experiments. Chain segments, especially those near the head and tail, often contact the “solvent” region. Though the order parameters are similar, bond relaxations are somewhat faster than experimental NMR data.