Beyond Core–Shell Micellar Structures: Complex Structures in Simple Surfactants
Small‐angle X‐ray/neutron scattering (SAXS/SANS) techniques provide valuable nanostructural information of self‐assembling molecules. However, extracting the information from these experiments can be a challenging task, usually relying on predetermined assumptions. Conventional models for surfactant...
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2025-06-01
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| Series: | Small Structures |
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| Online Access: | https://doi.org/10.1002/sstr.202400553 |
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| _version_ | 1850233217225850880 |
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| author | Henrique Musseli Cezar Victoria Ariel Bjørnestad Sylvain Prévost Reidar Lund Michele Cascella |
| author_facet | Henrique Musseli Cezar Victoria Ariel Bjørnestad Sylvain Prévost Reidar Lund Michele Cascella |
| author_sort | Henrique Musseli Cezar |
| collection | DOAJ |
| description | Small‐angle X‐ray/neutron scattering (SAXS/SANS) techniques provide valuable nanostructural information of self‐assembling molecules. However, extracting the information from these experiments can be a challenging task, usually relying on predetermined assumptions. Conventional models for surfactant micelles consider a core–shell structure with a hydrophobic tail encapsulated by the hydrophilic part. This approach is successful in many cases but can fail even for common surfactants such as Triton X‐100 (TX‐100). SAXS and SANS combined with Metainference molecular simulations are employed to investigate TX‐100 assemblies, showing how more complex models, with diffuse core–shell boundaries, multilayering, and polydispersity, are needed to explain the aggregation. This is the first time that Metainference is employed with SAXS and SANS simultaneously to obtain the structural ensemble of assemblies. Compared to regular micelles formed by chemically similar C12EO10 molecules, the role of the hydrophobic core in micellization is discussed, finding that the relatively shorter and less hydrophobic tail of TX‐100 favors polymorphism. |
| format | Article |
| id | doaj-art-89de48b5a84b4a13b8dfdfa8f0c480b8 |
| institution | OA Journals |
| issn | 2688-4062 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | Small Structures |
| spelling | doaj-art-89de48b5a84b4a13b8dfdfa8f0c480b82025-08-20T02:02:58ZengWiley-VCHSmall Structures2688-40622025-06-0166n/an/a10.1002/sstr.202400553Beyond Core–Shell Micellar Structures: Complex Structures in Simple SurfactantsHenrique Musseli Cezar0Victoria Ariel Bjørnestad1Sylvain Prévost2Reidar Lund3Michele Cascella4Hylleraas Centre for Quantum Molecular Sciences and Department of Chemistry University of Oslo PO Box 1033 Blindern 0315 Oslo NorwayHylleraas Centre for Quantum Molecular Sciences and Department of Chemistry University of Oslo PO Box 1033 Blindern 0315 Oslo NorwayInstitut Laue‐Langevin – The European Neutron Source 71 avenue des Martyrs F‐38042 Grenoble FranceHylleraas Centre for Quantum Molecular Sciences and Department of Chemistry University of Oslo PO Box 1033 Blindern 0315 Oslo NorwayHylleraas Centre for Quantum Molecular Sciences and Department of Chemistry University of Oslo PO Box 1033 Blindern 0315 Oslo NorwaySmall‐angle X‐ray/neutron scattering (SAXS/SANS) techniques provide valuable nanostructural information of self‐assembling molecules. However, extracting the information from these experiments can be a challenging task, usually relying on predetermined assumptions. Conventional models for surfactant micelles consider a core–shell structure with a hydrophobic tail encapsulated by the hydrophilic part. This approach is successful in many cases but can fail even for common surfactants such as Triton X‐100 (TX‐100). SAXS and SANS combined with Metainference molecular simulations are employed to investigate TX‐100 assemblies, showing how more complex models, with diffuse core–shell boundaries, multilayering, and polydispersity, are needed to explain the aggregation. This is the first time that Metainference is employed with SAXS and SANS simultaneously to obtain the structural ensemble of assemblies. Compared to regular micelles formed by chemically similar C12EO10 molecules, the role of the hydrophobic core in micellization is discussed, finding that the relatively shorter and less hydrophobic tail of TX‐100 favors polymorphism.https://doi.org/10.1002/sstr.202400553core–shell modelsmetainferencemolecular dynamicssmall‐angle scattering |
| spellingShingle | Henrique Musseli Cezar Victoria Ariel Bjørnestad Sylvain Prévost Reidar Lund Michele Cascella Beyond Core–Shell Micellar Structures: Complex Structures in Simple Surfactants Small Structures core–shell models metainference molecular dynamics small‐angle scattering |
| title | Beyond Core–Shell Micellar Structures: Complex Structures in Simple Surfactants |
| title_full | Beyond Core–Shell Micellar Structures: Complex Structures in Simple Surfactants |
| title_fullStr | Beyond Core–Shell Micellar Structures: Complex Structures in Simple Surfactants |
| title_full_unstemmed | Beyond Core–Shell Micellar Structures: Complex Structures in Simple Surfactants |
| title_short | Beyond Core–Shell Micellar Structures: Complex Structures in Simple Surfactants |
| title_sort | beyond core shell micellar structures complex structures in simple surfactants |
| topic | core–shell models metainference molecular dynamics small‐angle scattering |
| url | https://doi.org/10.1002/sstr.202400553 |
| work_keys_str_mv | AT henriquemusselicezar beyondcoreshellmicellarstructurescomplexstructuresinsimplesurfactants AT victoriaarielbjørnestad beyondcoreshellmicellarstructurescomplexstructuresinsimplesurfactants AT sylvainprevost beyondcoreshellmicellarstructurescomplexstructuresinsimplesurfactants AT reidarlund beyondcoreshellmicellarstructurescomplexstructuresinsimplesurfactants AT michelecascella beyondcoreshellmicellarstructurescomplexstructuresinsimplesurfactants |