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

Massimo Marchi (1, 2) , Stéphane Abel (2, 1)

1 LBMS - Laboratoire Bioénergétique Membranaire et Stress
2 IBITECS - Institut de Biologie et de Technologies de Saclay

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.

Mots clés: molecular dynamics; self-assembly; AOT micelles; coalescence; confined water

Domaines: Sciences du Vivant [q-bio]

Massimo Marchi, Stéphane Abel. Modeling the Self-Aggregation of Small AOT Reverse Micelles from First-Principles.. Journal of Physical Chemistry Letters, 2015, 6 (1), pp.170-4. ⟨10.1021/jz5023619⟩. ⟨hal-01450186⟩