Autor según el artículo: Garcia Daza, Fabian A.; Mackie, Allan D.;

Departamento: Enginyeria Química

Autor/es de la URV: GARCIA DAZA, FABIÁN ALONSO / Mackie Walker, Allan Donald

Palabras clave: Templating approach Single chain mean field theory Self-assembly Micellization Micelles Mesoporous silica Mean-field theory Lattice model Gemini surfactants Copolymer surfactants Coarse-grained model Block copolymers Amphiphiles Aggregation behavior

Resumen: A coarse-grained model is presented for the gemini block copolymer surfactant C13H27CONH-PO3-EO12.5- PO3-NHCOC13H27, otherwise known by its trade name Jeffamine ED900Myr, used in the preparation of ordered mesoporous materials. From Single-Chain Mean-Field simulations, we find that the surfactant is able to form spherical micelles whose structure is qualitatively similar to experimental data. The critical micelle concentration, however, is orders of magnitude lower than the one reported experimentally. This discrepancy between calculated and experimental critical micelle concentrations has previously been observed for other strongly hydrophobic surfactant systems and suggests the presence of non-equilibrium effects in the experimental system. By taking the kinetic effects into account in the formation of themicelles, an apparent critical micelle concentration is found which is quantitatively similar to the experimental value.

Áreas temáticas: Química Physics, atomic, molecular & chemical Modeling and simulation Medicina ii Materials science (miscellaneous) Materials science (all) Materiais Interdisciplinar Information systems General materials science General chemistry General chemical engineering Farmacia Engenharias iii Engenharias ii Condensed matter physics Ciências biológicas ii Ciências agrárias i Chemistry, physical Chemistry (miscellaneous) Chemistry (all) Chemical engineering (miscellaneous) Chemical engineering (all) Biotecnología Astronomia / física

ISSN: 08927022

Direcció de correo del autor: allan.mackie@urv.cat

Identificador del autor: 0000-0002-1819-7820

Página final: 477

Fecha de alta del registro: 2022-07-23

Volumen de revista: 44

Versión del articulo depositado: info:eu-repo/semantics/submittedVersion

Enlace a la fuente original: https://www.tandfonline.com/doi/abs/10.1080/08927022.2017.1405160

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

Referencia al articulo segun fuente origial: Molecular Simulation. 44 (6): 470-477

Referencia de l'ítem segons les normes APA: Garcia Daza, Fabian A.; Mackie, Allan D.; (2018). Coarse-grained simulations of modified Jeffamine ED900 micelles. Molecular Simulation, 44(6), 470-477. DOI: 10.1080/08927022.2017.1405160

DOI del artículo: 10.1080/08927022.2017.1405160

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2018

Página inicial: 470

Tipo de publicación: Journal Publications