Autor según el artículo: Allan D. Mackie Alexander J. Colville Fabián A. García Daza

Departamento: Enginyeria Química

Autor/es de la URV: GARCIA DAZA, FABIÁN ALONSO Alexander J. Colville MACKIE, ALLAN DONALD

Palabras clave: critical micelle concentration (CMC) Copolymers Block copolymers

Resumen: The microscopic modeling of surfactant systems is of the utmost importance in understanding the mechanisms related to the micellization process because it allows for prediction and comparison with experimental data of diverse equilibrium system properties. In this work, we present a coarse-grained model for Pluronics, a trademarked type of triblock copolymer, from simulations based on a single-chain mean-field theory (SCMF). This microscopic model is used to quantify the micellization process of these nonionic surfactants at 37 °C and has been shown to be able to quantitatively reproduce experimental data of the critical micelle concentration (CMC) along with other equilibrium properties. In particular, these results correctly capture the experimental behavior with respect to the lengths of the hydrophobic and hydrophilic moieties of the surfactants for low and medium hydrophobicities. However, for the more highly hydrophobic systems with low CMCs, a deviation is found which has been previously attributed to nonequilibrium effects in the experimental data (García Daza, F. A.; Mackie, A. D. Low Critical Micelle Concentration Discrepancy between Theory and Experiment. © 2015 American Chemical Society.

Grupo de investigación: Molecular simulation I: Complex Systems

Áreas temáticas: Chemical engineering Ingeniería química Enginyeria química

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 0743-7463

Identificador del autor: 0000-0002-1819-7820 n/a n/a

Fecha de alta del registro: 2015-07-16

Página final: 3604

Volumen de revista: 31

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

Enlace a la fuente original: http://pubs.acs.org/doi/abs/10.1021/la504884m

DOI del artículo: 10.1021/la504884m

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2015

Página inicial: 3596

Tipo de publicación: Article Artículo Article