Spontaneous self-assembly and structure of perfluoroalkylalkane surfactant hemimicelles by molecular dynamics simulations.

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.

authors

Silva GMC,Morgado P,Lourenço P,Goldmann M,Filipe EJM

doi

10.1073/pnas.1906782116

subject

Has Abstract

pub_date

2019-07-23 00:00:00

pages

14868-14873

issue

30

eissn

0027-8424

issn

1091-6490

pii

1906782116

journal_volume

116

pub_type

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