Stability and Comparative Analysis of AOT/Water/Isooctane Reverse Micelle System Using Dynamic Light Scattering and Molecular Dynamics

We use molecular dynamics (MD) and dynamic light scattering (DLS) measurements to analyze the size of reverse micellar structures in the AOT-water-isooctane system at different water-to-surfactant ratios at ambient temperature and pressure. We find good qualitative agreement for the size and morphology behavior of the reverse micelle structures between molecular dynamics calculations and DLS measurements; however, the average values for the reverse micelle size distributions are systematically larger for the DLS measurements. The latter tends to capture the average hydrodynamic size of the structures based on self-diffusion rather than the average physical size as measured in MD simulations, explaining the systematic deviations observed. The combination of MD with DLS allows a better interpretation of the experimental results, in particular for conditions where the structures are nonspherical, commonly observed at lower water-to-surfactant ratios. We also present and analyze the effect of zirconyl chloride on the micellar size distributions in this system. These type of salts are common for reverse micellar synthesis processes. We find that zirconyl chloride affects significantly the size distributions.