Modeling the Self-Aggregation of Small AOT Reverse Micelles from First-Principles

This
Letter is the first attempt at studying the self-aggregation
of AOT reverse micelles from first-principles. It focuses on predicting
the aggregation number, the radius of gyration, and the hydrodynamic
radius of a low water content reverse micelle by theoretical means.
We show that molecular dynamics simulation in the μs time range
combined with atomistic potentials is capable of reproducing and explaining,
to a convenient degree, experimental results on the size and dimensions
of reverse micelles of AOT of low water content, [H2O]/[AOT]
≈ 5.