Molecular Dynamics Simulation of Reverse Micelles in Supercritical Carbon Dioxide

Abstract

We have studied surfactants and reverse micelles in supercritical carbon dioxide (SCO2) by molecular dynamics simulation using molecular potential models that we have developed for this purpose. In this work we present simulation results suggesting how varying the surfactant molecular architecture and chemistry may affect the structure and properties of reverse micelles in SCO2. We focus on a dichain surfactant, (C7H15)(C7F15)CHSO4-Na+, which forms reverse micelles with aqueous cores in SCO2.