Wednesday, November 7, 2007 - 1:55 PM
408h

Molecular Dynamics Of Reverse Micelles: Simulation Time And Pre-Built Structures Considerations In The Modeling Of The Aot-Water-Isooctane System

Victor R. Vasquez, University of Nevada, Reno, Dept. of Chemical Engineering, Mail Stop 170, Reno, NV 89557-0136, Adam Gardner, Chemical Engineering, University of Nevada, Reno, Dept. of Chemical Engineering, Mail Stop 170, Reno, NV 89557-0136, and Olivia Graeve, Material Sciences, University of Nevada, Reno, Reno, NV 89557-0136.

We use Molecular Dynamics to simulate the basic behavior of reverse micelles formed by the AOT-water system in Iso-octane. Because of the inherent computational cost in simulating these systems using fully atomistic models it is common to simulate them using pre-assembled structures (e.g., pre-built reverse micelle cores) and simulation are run for relatively short periods of time. In this work, we study the molecular modeling of AOT-water-Iso-octane reverse micelles using significantly longer simulation times than previously reported over a wide range of water to surfactant rations. The simulation results show that hundreds of nano-seconds of simulation time might not be enough to reach fully stable structures. We find that this is even more important for systems with low water to surfactant ratios. Additionally, it is shown that typical starting configurations (assumed to be stable) might not be the best strategy for studying structural and dynamics properties of reverse micellar systems using molecular simulation methods. We find that the structures deviate substantially from spherical cores.