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

Leopoldo Ceraulo, Vincenzo Turco Liveri, Davide Rebeccani, Sandro L. Fornili, Sergio Abbate, Giovanna Longhi, Fabrizio Gangemi

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21 Citazioni (Scopus)

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 wereobserved to form reverse micelle-like aggregates whose centre is occupied by cations and polarheads in a very compact solid-like way, while globally the aggregate has the form of an elongatedand rather flat ellipsoid. Various types of statistical analyses were carried out on the systems toenlighten structural and dynamical properties including gyration radius, atomic pair correlationfunctions, atomic B-factor and moment of inertia tensor. For completeness and comparison thestability of reverse micelle is tested in the case of neutral n = 20 system in CCl4 solution.
Lingua originaleEnglish
pagine (da-a)4694-4703
Numero di pagine10
RivistaPhysical Chemistry Chemical Physics
Volume12
Stato di pubblicazionePublished - 2010

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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