Molecular Dynamics Simulation of the Capillary Leveling of a Glass-Forming Liquid.

08:00 EDT 18th September 2019 | BioPortfolio

Summary of "Molecular Dynamics Simulation of the Capillary Leveling of a Glass-Forming Liquid."

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 10 at the lowest temperature studied. This factor decreases upon heating, in agreement with recent experimental studies.


Journal Details

This article was published in the following journal.

Name: The journal of physical chemistry. B
ISSN: 1520-5207


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