TANIS, Ioannis; KARATASOS, Kostas; SALEZ, Thomas

doi:10.1021/acs.jpcb.9b05909

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TANIS, Ioannis
Gulliver (UMR 7083)

KARATASOS, Kostas

SALEZ, Thomas
Laboratoire Ondes et Matière d'Aquitaine [LOMA]

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Journal of Physical Chemistry B. 2019, vol. 123, p. 8543

American Chemical Society

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Motivated by recent experimental studies probing i) the existence of a mobile layer at the free surface of glasses, and ii) the capillary leveling of polymer nanofilms, we study the evolution of square-wave patterns at the free surface of a generic glass-forming binary Lennard-Jones mixture over a wide temperature range, by means of molecular dynamics simulations. The pattern’s amplitude is monitored and the associated decay rate is extracted. The evolution of the latter as a function of temperature exhibits a crossover between two distinct behaviours, over a temperature range typically bounded by the glass-transition temperature and the mode-coupling critical temperature. Layer-resolved analysis of the film particles’ mean-squared displacements further shows that diffusion at the surface is considerably faster than in the bulk, below the glass-transition temperature. The diffusion coefficient of the surface particles is larger than its bulk counterpart by a factor that reaches 105 at the lowest temperature studied. This factor decreases upon heating, in agreement with recent experimental studies.< Leer menos

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Molecular dynamics simulation of the capillary leveling of a glass-forming liquid

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