Sodium bis(2-ethylhexyl)sulfosuccinate self-aggregation in vacuo: molecular dynamics simulation

Abstract

Molecular dynamics (MD) simulations were conducted for systems in vacuo consisting of n AOT⁻ anions (bis(2-ethylhexyl)sulfosuccinate ions) and n ± 1 or n Na⁺ ions up to n = 20. For n = 15, positively charged systems with Li⁺, K⁺, and Cs⁺ cations were also considered. All systems were observed to form reverse micelle-like aggregates whose centre is occupied by cations and polar heads in a very compact solid-like way, while globally the aggregate has the form of an elongated and rather flat ellipsoid. Various types of statistical analyses were carried out on the systems to enlighten structural and dynamical properties including gyration radius, atomic pair correlation functions, atomic B-factor and moment of inertia tensor. For completeness and comparison the stability of reverse micelle is tested in the case of neutral n = 20 system in CCl₄ solution.