Repositori institucional URV
| URV's Author/s: | GARCIA DAZA, FABIÁN ALONSO / Mackie Walker, Allan Donald |
| Author, as appears in the article.: | Garcia Daza, Fabian A.; Mackie, Allan D.; |
| Author's mail: | allan.mackie@urv.cat |
| Author identifier: | 0000-0002-1819-7820 |
| Journal publication year: | 2018 |
| Publication Type: | Journal Publications |
| ISSN: | 08927022 |
| 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 |
| Papper original source: | Molecular Simulation. 44 (6): 470-477 |
| 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. |
| Article's DOI: | 10.1080/08927022.2017.1405160 |
| Link to the original source: | https://www.tandfonline.com/doi/abs/10.1080/08927022.2017.1405160 |
| Papper version: | info:eu-repo/semantics/submittedVersion |
| Department: | Enginyeria Química |
| Licence document URL: | https://repositori.urv.cat/ca/proteccio-de-dades/ |
| 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 |
| 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 |
| Entity: | Universitat Rovira i Virgili |
| Record's date: | 2024-09-07 |
| First page: | 470 |
| Last page: | 477 |
| Journal volume: | 44 |
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