Kenny Nguyen, Niny Z. Rao, and Preston B. Moore. University of the Sciences in Philadelphia, Philadelphia, PA
All-atom (AA) molecular dynamics (MD) simulations of sodium chloride are explored as a model for the spontaneous self-assembly mechanism of micelle formation. The charged ions of the salt are a simple model to surfactants such as sodium dodecyl sulfate (SDS), cetyltrimethylammonium bromide (CTAB), dodecylphosphochiline (DPC), and dodecanol. The result from using the model is a reduced representation of each surfactant, a coarse grain (CG) approach in which the model itself will serve to create a more accurate CG force field. In addition, these charges give us an indication of long-range electrostatic interactions. Even though the hydrophobic interaction has historically been the major driving force, a quantitative investigation will be done to determine the magnitude of other contributing forces. The major advantage to this approach is the extension of the length of simulation, which gives a more detailed description to the interactions and mechanism of formation.
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