Spontaneous self-assembly and structure of perfluoroalkylalkane surfactant hemimicelles by molecular dynamics simulations [Chemistry]

Fully atomistic molecular-dynamics (MD) simulations of perfluoroalkylalkane molecules at the surface of water show the spontaneous formation of aggregates whose size and topography closely resemble the experimentally observed hemimicelles for this system. Furthermore, the grazing incidence X-ray diffraction (GIXD) pattern calculated from the simulation trajectories reproduces the experimental GIXD spectra...

Source: Proceedings of the National Academy of Sciences - July 22, 2019 Category: Science Authors: Goncalo M. C. Silva, Pedro Morgado, Pedro Lourenco, Michel Goldmann, Eduardo J. M. Filipe Tags: Physical Sciences Source Type: research