Structural changes of a sodium dodecyl sulfate (SDS) micelle induced by alcohol molecules
| Autor: | Jose Guillermo Mendez-Bermúdez, Hector Dominguez |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Octanol
Chromatography 010304 chemical physics Chemistry Bilayer Organic Chemistry Analytical chemistry Alcohol 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Micelle Catalysis Computer Science Applications Inorganic Chemistry chemistry.chemical_compound Computational Theory and Mathematics Pulmonary surfactant 0103 physical sciences Dodecanol Physical and Theoretical Chemistry Sodium dodecyl sulfate 0210 nano-technology Hexanol |
| Zdroj: | Journal of Molecular Modeling. 22 |
| ISSN: | 0948-5023 1610-2940 |
| Popis: | Coarse-grained dynamical simulations have been performed to investigate the behavior of a surfactant micelle in the presence of six different alcohols: hexanol, octanol, decanol, dodecanol, tetradecanol, and hexadecanol. The self-assembly of sodium dodecyl sulfate (SDS) is modified by the alcohol molecules into cylindrical and bilayer micelles as a function of the alcohol/SDS mass ratio. Therefore, in order to understand, from a molecular point of view, how SDS and alcohol molecules self-organize to form the new micelles, different studies were carried out. Analysis of micelle structures, density profiles, and parameters of order were conducted to characterize the shape and size of those micelles. The density profiles revealed that the alcohol molecules were located at the water-micelle interface next to the SDS molecules at low alcohol/SDS mass ratio. At high alcohol/SDS mass ratios, alcohol molecules moved to the middle of the micelle by increasing their size and by producing a structural change. Moreover, micelle structures and sizes were influenced not only by the alcohol/SDS mass ratio but also by the order of the SDS and alcohol tails. Finally, the size of the micelles and enthalpy calculations were used as order parameters to determine a structural phase diagram of alcohol/SDS mixtures in water. Graphical Abstract Structural transition of SDS/alcohol mixtures. |
| Databáze: | OpenAIRE |
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