Publication Type Journal Article
Title Spontaneous self-assembly and structure of perfluoroalkylalkane surfactant hemimicelles by molecular dynamics simulations
Authors Goncalo M. C. Silva Pedro Morgado Pedro Lourenço Michel Goldmann Eduardo J. M. Filipe
Groups MET
Journal PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Year 2019
Month July
Volume 116
Number 30
Pages 14868-14873
Abstract 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 previously obtained, fully validating the MD simulation results. The detailed analysis of the internal structure of the aggregates obtained by the MD simulations supports a definite rational explanation for the spontaneous formation, stability, size, and shape of perfluoroalkylalkane hemimicelles at the surface of water.
DOI http://dx.doi.org/10.1073/pnas.1906782116
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ISSN 0027-8424
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Bibtex ID ISI:000476715500020
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