Mean-Field Coarse-Grained Model for Poly(ethylene oxide)-Poly(propylene oxide)-Poly(ethylene oxide) Triblock Copolymer Systems
| Autor: | Allan D. Mackie, Alexander J. Colville, Fabián A. García Daza |
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| Přispěvatelé: | Molecular simulation I: Complex Systems, Enginyeria Química, Universitat Rovira i Virgili |
| Rok vydání: | 2015 |
| Předmět: |
Models
Molecular Materials science Thermodynamics of micellization Molecular Conformation Oxide Micelle Polyethylene Glycols Química de superfícies 0743-7463 Surface-Active Agents chemistry.chemical_compound Chemical engineering Pulmonary surfactant Polymer chemistry Electrochemistry Copolymer General Materials Science Micelles Spectroscopy Micel·les Copolymers Temperature Water critical micelle concentration (CMC) Ingeniería química Surfaces and Interfaces Poloxamer Condensed Matter Physics Block copolymers Mean field theory chemistry Propylene Glycols Critical micelle concentration Copolímers de bloc Hydrophobic and Hydrophilic Interactions Enginyeria química |
| Zdroj: | Langmuir Repositori Institucional de la Universitat Rovira i Virgili Universitat Rovira i virgili (URV) |
| ISSN: | 1520-5827 0743-7463 |
| DOI: | 10.1021/la504884m |
| Popis: | 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 (Garcı́a Daza, F. A.; Mackie, A. D. Low Critical Micelle Concentration Discrepancy between Theory and Experiment. J. Phys. Chem. Lett. 2014, 5, 2027-2032). |
| Databáze: | OpenAIRE |
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