Articles producció científica> Enginyeria Química

Coarse-grained simulations of modified Jeffamine ED900 micelles

  • Identification data

    Identifier: imarina:5132306
    Authors:
    Garcia Daza, Fabian AMackie, Allan D
    Abstract:
    A coarse-grained model is presented for the gemini block copolymer surfactant C13H27CONH-PO3-EO12.5- PO3-NHCOC13H27, otherwise known by its trade name Jeffamine ED900Myr, used in the preparation of ordered mesoporous materials. From Single-Chain Mean-Field simulations, we find that the surfactant is able to form spherical micelles whose structure is qualitatively similar to experimental data. The critical micelle concentration, however, is orders of magnitude lower than the one reported experimentally. This discrepancy between calculated and experimental critical micelle concentrations has previously been observed for other strongly hydrophobic surfactant systems and suggests the presence of non-equilibrium effects in the experimental system. By taking the kinetic effects into account in the formation of themicelles, an apparent critical micelle concentration is found which is quantitatively similar to the experimental value.
  • Others:

    Author, as appears in the article.: Garcia Daza, Fabian A; Mackie, Allan D
    Department: Enginyeria Química
    URV's Author/s: GARCIA DAZA, FABIÁN ALONSO / Mackie Walker, Allan Donald
    Keywords: Templating approach Single chain mean field theory Self-assembly Micellization Micelles Mesoporous silica Mean-field theory Lattice model Gemini surfactants Copolymer surfactants Coarse-grained model Block copolymers Amphiphiles Aggregation behavior
    Abstract: A coarse-grained model is presented for the gemini block copolymer surfactant C13H27CONH-PO3-EO12.5- PO3-NHCOC13H27, otherwise known by its trade name Jeffamine ED900Myr, used in the preparation of ordered mesoporous materials. From Single-Chain Mean-Field simulations, we find that the surfactant is able to form spherical micelles whose structure is qualitatively similar to experimental data. The critical micelle concentration, however, is orders of magnitude lower than the one reported experimentally. This discrepancy between calculated and experimental critical micelle concentrations has previously been observed for other strongly hydrophobic surfactant systems and suggests the presence of non-equilibrium effects in the experimental system. By taking the kinetic effects into account in the formation of themicelles, an apparent critical micelle concentration is found which is quantitatively similar to the experimental value.
    Thematic Areas: Química Physics, atomic, molecular & chemical Modeling and simulation Medicina ii Materials science (miscellaneous) Materials science (all) Materiais Interdisciplinar Information systems General materials science General chemistry General chemical engineering Farmacia Engenharias iii Engenharias ii Condensed matter physics Ciências biológicas ii Ciências agrárias i Chemistry, physical Chemistry (miscellaneous) Chemistry (all) Chemical engineering (miscellaneous) Chemical engineering (all) Biotecnología Astronomia / física
    ISSN: 08927022
    Author's mail: allan.mackie@urv.cat
    Author identifier: 0000-0002-1819-7820
    Last page: 477
    Record's date: 2024-10-12
    Journal volume: 44
    Papper version: info:eu-repo/semantics/submittedVersion
    Link to the original source: https://www.tandfonline.com/doi/abs/10.1080/08927022.2017.1405160
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Molecular Simulation. 44 (6): 470-477
    APA: Garcia Daza, Fabian A; Mackie, Allan D (2018). Coarse-grained simulations of modified Jeffamine ED900 micelles. Molecular Simulation, 44(6), 470-477. DOI: 10.1080/08927022.2017.1405160
    Article's DOI: 10.1080/08927022.2017.1405160
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2018
    First page: 470
    Publication Type: Journal Publications
  • Keywords:

    Chemical Engineering (Miscellaneous),Chemistry (Miscellaneous),Chemistry, Physical,Condensed Matter Physics,Information Systems,Materials Science (Miscellaneous),Modeling and Simulation,Physics, Atomic, Molecular & Chemical
    Templating approach
    Single chain mean field theory
    Self-assembly
    Micellization
    Micelles
    Mesoporous silica
    Mean-field theory
    Lattice model
    Gemini surfactants
    Copolymer surfactants
    Coarse-grained model
    Block copolymers
    Amphiphiles
    Aggregation behavior
    Química
    Physics, atomic, molecular & chemical
    Modeling and simulation
    Medicina ii
    Materials science (miscellaneous)
    Materials science (all)
    Materiais
    Interdisciplinar
    Information systems
    General materials science
    General chemistry
    General chemical engineering
    Farmacia
    Engenharias iii
    Engenharias ii
    Condensed matter physics
    Ciências biológicas ii
    Ciências agrárias i
    Chemistry, physical
    Chemistry (miscellaneous)
    Chemistry (all)
    Chemical engineering (miscellaneous)
    Chemical engineering (all)
    Biotecnología
    Astronomia / física
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