Self-assembly of reverse micelles in water/surfactant/carbon dioxide systems by molecular simulation

One of the primary reasons that supercritical carbon dioxide has thus far f ailed to achieve its full potential as an environmentally benign alternativ e to conventional industrial solvents is that few surfactants are known at present for use in CO2. As an initial step toward developing the molecular- level understanding needed to design new surfactants, we report the first m olecular simulations of the self-assembly of dichain surfactants in supercr itical carbon dioxide into stable, spherical aggregates. These aggregates e xhibit the expected characteristics of reverse micelles with aqueous cores, consistent, with earlier experimental findings, demonstrating the potentia l of molecular simulation for modeling such complex systems.