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dc.creatorMiguel Jorge
dc.description.abstractMolecular 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.
dc.subjectEngenharia química, Engenharia química
dc.subjectChemical engineering, Chemical engineering
dc.titleStructure of cationic surfactant micelles from molecular simulations of self-assembly
dc.typeArtigo em Revista Científica Internacional
dc.contributor.uportoFaculdade de Engenharia
dc.subject.fosCiências da engenharia e tecnologias::Engenharia química
dc.subject.fosEngineering and technology::Chemical engineering
Appears in Collections:FEUP - Artigo em Revista Científica Internacional

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