Jump to main content
Jump to site search

Issue 48, 2011
Previous Article Next Article

A molecular dynamics study of structure, stability and fragmentation patterns of sodium bis(2-ethylhexyl)sulfosuccinate positively charged aggregates in vacuo

Author affiliations

Abstract

Positively charged supramolecular aggregates formed in vacuo by nAOTNa (sodium bis(2-ethylhexyl)sulfosuccinate) molecules and nc additional sodium ions, i.e. [AOTnNan+nc]nc, have been investigated by molecular dynamics (MD) simulations for n = 1–20 and nc = 0–5. Statistical analysis of physical quantities like gyration radii, atomic B-factors and moment of inertia tensors provides detailed information on their structural and dynamical properties. Even for nc = 5, all stable aggregates show a reverse micelle-like structure with an internal solid-like core including sodium counterions and surfactant polar heads surrounded by an external layer consisting of the surfactant alkyl chains. Moreover, the aggregate shapes may be approximated by rather flat and elongated ellipsoids whose longer axis increases with n and nc. The fragmentation patterns of a number of these aggregates have also been examined and have been found to markedly depend on the aggregate charge state. In one particular case, for which experimental findings are available in the literature, a good agreement is found with the present fragmentation data.

Graphical abstract: A molecular dynamics study of structure, stability and fragmentation patterns of sodium bis(2-ethylhexyl)sulfosuccinate positively charged aggregates in vacuo

Back to tab navigation

Supplementary files

Publication details

The article was received on 30 May 2011, accepted on 30 Sep 2011 and first published on 02 Nov 2011


Article type: Paper
DOI: 10.1039/C1CP21740B
Citation: Phys. Chem. Chem. Phys., 2011,13, 21423-21431

  •   Request permissions

    A molecular dynamics study of structure, stability and fragmentation patterns of sodium bis(2-ethylhexyl)sulfosuccinate positively charged aggregates in vacuo

    G. Longhi, S. Abbate, L. Ceraulo, A. Ceselli, S. L. Fornili and V. Turco Liveri, Phys. Chem. Chem. Phys., 2011, 13, 21423
    DOI: 10.1039/C1CP21740B

Search articles by author

Spotlight

Advertisements