Insights into the Assembly of the Pseudogemini Surfactant at the Oil/Water Interface : A Molecular Simulation Study
The interfacial assembly process and configuration of the pseudogemini surfactant fabricated by sodium dodecyl benzene sulfonate (SDBS) and 4,4'-oxydianilinium chloride (ODC) were studied using quantum mechanical calculations and molecular dynamics (MD) simulations. The MD simulation results re...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 36(2020), 7 vom: 25. Feb., Seite 1839-1847 |
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| Weitere Verfasser: | , , , , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2020
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article |
| Zusammenfassung: | The interfacial assembly process and configuration of the pseudogemini surfactant fabricated by sodium dodecyl benzene sulfonate (SDBS) and 4,4'-oxydianilinium chloride (ODC) were studied using quantum mechanical calculations and molecular dynamics (MD) simulations. The MD simulation results revealed that SDBS and ODC showed the vertical and horizontal arrangements at the oil/water interface, respectively, and the interfacial assembled configuration presented an unexpected "H" shape rather than the traditional "U" shape. The radial distribution functions between the head groups and water molecules were employed to explore the effects of the surrounding water molecules on the SDBS/ODC interaction. Furthermore, the results of the nonbonded interaction calculations and the reduced density gradient method directly confirmed that the cation-π interaction should be responsible for the SDBS/ODC assembly mechanism and the final configuration at the oil/water interface |
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| Beschreibung: | Date Revised 25.02.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |
| DOI: | 10.1021/acs.langmuir.9b03757 |