.jpg)
Having both hydrophobic and hydrophilic parts, surfactants self-assemble in solution forming micellar structures. Experimentally, small-angle X-ray/Neutron scattering (SAXS/SANS) techniques can be used to investigate the shape of these micelles. However, the interpretation of these experiments is often done in terms of segregated core-shell models with regular shapes, and this simplistic view may not be accurate in all cases.
In this paper, we show how combining SAXS and SANS experiments with Metainference molecular dynamics simulations, it is possible to go beyond the core-shell models. By employing this methodology, we reveal that for Triton X-100 micelles, whose structure has been long debated in the literature, a complex ensemble of structures is necessary to properly describe the scattering experiments.
Published: 05 December 2024.
https://onlinelibrary.wiley.com/doi/full/10.1002/sstr.202400553