Author, as appears in the article.: Allan D. Mackie Alexander J. Colville Fabián A. García Daza
Department: Enginyeria Química
URV's Author/s: GARCIA DAZA, FABIÁN ALONSO Alexander J. Colville MACKIE, ALLAN DONALD
Keywords: critical micelle concentration (CMC) Copolymers Block copolymers
Abstract: 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.
Research group: Molecular simulation I: Complex Systems
Thematic Areas: Chemical engineering Ingeniería química Enginyeria química
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 0743-7463
Author identifier: 0000-0002-1819-7820 n/a n/a
Record's date: 2015-07-16
Last page: 3604
Journal volume: 31
Papper version: info:eu-repo/semantics/acceptedVersion
Link to the original source: http://pubs.acs.org/doi/abs/10.1021/la504884m
Article's DOI: 10.1021/la504884m
Entity: Universitat Rovira i Virgili
Journal publication year: 2015
First page: 3596
Publication Type: Article Artículo Article
Repositori URV