(408c) Molecular Dynamics Modeling of Reverse Micelles: Dynamics of Zro2 Particles in the Core

Understanding of reverse micelles dynamic behavior is a problem of great interest for their application in reverse micellar synthesis of nanostructured powders such as ZrO2, TiO2, Y-ZrO2, and SiC among others. Extensive experimental and theoretical efforts have been devoted to the understanding of these systems; however many of the dynamic features are still not well understood due to the inherent complexity of reverse micelles. We examine the behavior of the AOT/Isooctane/Water system using first a fully atomistic approach with the CHARMM 27 force field and then using a combined force field involving an optimized united-atom version of the NERD force field (we optimized the parameters for the isooctane and the organic tails of the AOT molecule) with CHARMM 27 atomistic based for the reverse micelles core and AOT heads. The results show significant computational advantages with the combined force field without loosing the main features of the fully atomistic version. Additionally, we present results on the effects of having ZrO2 particles in the system, it particular how it affects the stability and dynamics of the system.