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Issue 18, 2010
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Sodium bis(2-ethylhexyl)sulfosuccinate self-aggregation in vacuo: molecular dynamics simulation

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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.

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

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Article information


Submitted
17 Nov 2009
Accepted
25 Feb 2010
First published
18 Mar 2010

Phys. Chem. Chem. Phys., 2010,12, 4694-4703
Article type
Paper

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

G. Longhi, S. L. Fornili, V. T. Liveri, S. Abbate, D. Rebeccani, L. Ceraulo and F. Gangemi, Phys. Chem. Chem. Phys., 2010, 12, 4694
DOI: 10.1039/B924146A

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