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: 2022-07-23

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: http://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