Structure of cationic surfactant micelles from molecular simulations of self-assembly

Jorge, Miguel (2010) Structure of cationic surfactant micelles from molecular simulations of self-assembly. Journal of Molecular Structure: THEOCHEM, 946 (1-3). pp. 88-93. ISSN 0166-1280 (https://doi.org/10.1016/j.theochem.2009.09.054)

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Abstract

Molecular dynamics simulations of self-assembly of n-decyltrimethylammonium bromide surfactants were performed using an atomistic model, and a detailed analysis of the spontaneously formed micellar aggregates was carried out. This allowed for a detailed study of the structure of cationic surfactant micelles free from any a priori assumptions regarding their size and shape. Atomic radial distribution functions, radial density profiles and bivariate water orientation distributions were computed. Together, they show the presence of a dry micelle core, with a hydrophobic environment similar to a liquid alkane, a well-defined head-group layer at the interface, and an outer layer of strongly bound bromide counterions. Water molecules penetrate the micelle as far as the innermost head site, adopting a sequence of orientations that is akin to that observed at planar interfaces with vapor or immiscible organic solvents. Water molecules at the exterior of the micelle are highly polarized by the electrical double-layer formed by cationic head-groups and bromide anions, orienting themselves with their dipole vector pointing towards the micelle core.

ORCID iDs

Jorge, Miguel ORCID logoORCID: https://orcid.org/0000-0003-3009-4725;
  • Item type:Article
    ID code:42580
    Dates:
    Date
    Event
    30 April 2010
    Published
    Notes:Notice: This is the author’s version of a work that was accepted for publication in Journal of Molecular Structure: THEOCHEM. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Molecular Structure: THEOCHEM, [946, 1-3, (2010)] DOI: 10.1016/j.theochem.2009.09.054
    Subjects:Technology > Chemical engineering
    Department:Faculty of Engineering > Chemical and Process Engineering
    Depositing user: Pure Administrator
    Date deposited:15 Jan 2013 16:27
    Last modified:11 Nov 2024 10:19
    Related URLs:
    URI:https://strathprints.strath.ac.uk/id/eprint/42580
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