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Mean-field coarse-grained model for poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) triblock copolymer systems

  • Identification data

    Identifier: PC:1181
    Authors:
    Allan D. MackieAlexander J. ColvilleFabián A. García Daza
    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.
  • Others:

    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
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Article's DOI: 10.1021/la504884m
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2015
    First page: 3596
    Publication Type: Article Artículo Article
  • Keywords:

    Micel·les
    Química de superfícies
    Copolímers de bloc
    critical micelle concentration (CMC)
    Copolymers
    Block copolymers
    Chemical engineering
    Ingeniería química
    Enginyeria química
    0743-7463
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