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.
Commissariat à l'Energie Atomique, DSV/i-BiTec-S/SB2SM/LBMS, CNRS UMR 8221, Centre d'Etudes de Saclay, 91191 Gif-sur-Yvette Cedex, France.
Massimo
M
Marchi
Commissariat à l'Energie Atomique, DSV/i-BiTec-S/SB2SM/LBMS, CNRS UMR 8221, Centre d'Etudes de Saclay, 91191 Gif-sur-Yvette Cedex, France.
Stéphane
S
Abel
AOT micelles; coalescence; confined water; molecular dynamics; self-assembly