Please use this identifier to cite or link to this item: https://hdl.handle.net/10216/100186
Author(s): Miguel Jorge
Title: Structure of cationic surfactant micelles from molecular simulations of self-assembly
Issue Date: 2010
Abstract: Molecular dynamics simulations of self-assembly of n-decyltrimethylammonium bromide surfactantswere performed using an atomistic model, and a detailed analysis of the spontaneously formed micellaraggregates was carried out. This allowed for a detailed study of the structure of cationic surfactantmicelles free from any a priori assumptions regarding their size and shape. Atomic radial distributionfunctions, 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 oforientations 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 formedby cationic head-groups and bromide anions, orienting themselves with their dipole vector pointingtowards the micelle core.
Subject: Engenharia química, Engenharia química
Chemical engineering, Chemical engineering
Scientific areas: Ciências da engenharia e tecnologias::Engenharia química
Engineering and technology::Chemical engineering
URI: https://repositorio-aberto.up.pt/handle/10216/100186
Document Type: Artigo em Revista Científica Internacional
Rights: restrictedAccess
Appears in Collections:FEUP - Artigo em Revista Científica Internacional

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