Autor segons l'article: Allan D. Mackie Alexander J. Colville Fabián A. García Daza
Departament: Enginyeria Química
Autor/s de la URV: GARCIA DAZA, FABIÁN ALONSO Alexander J. Colville MACKIE, ALLAN DONALD
Paraules clau: critical micelle concentration (CMC) Copolymers Block copolymers
Resum: 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.
Grup de recerca: Molecular simulation I: Complex Systems
Àrees temàtiques: Chemical engineering Ingeniería química Enginyeria química
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 0743-7463
Identificador de l'autor: 0000-0002-1819-7820 n/a n/a
Data d'alta del registre: 2015-07-16
Pàgina final: 3604
Volum de revista: 31
Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
Enllaç font original: http://pubs.acs.org/doi/abs/10.1021/la504884m
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI de l'article: 10.1021/la504884m
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2015
Pàgina inicial: 3596
Tipus de publicació: Article Artículo Article