Microscopic derivation of the thin film equation using the Mori-Zwanzig formalism

The hydrodynamics of thin films is typically described using phenomenological models whose connection to the microscopic particle dynamics is a subject of ongoing research. Existing methods based on density functional theory provide a good description of static thin films, but are not sufficient for...

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Bibliographic Details
Published inarXiv.org
Main Authors Michael te Vrugt, Topp, Leon, Wittkowski, Raphael, Heuer, Andreas
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 18.03.2024
Subjects
Density functional theory
Derivation
Formalism
Free energy
Molecular dynamics
Thin films
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Summary:The hydrodynamics of thin films is typically described using phenomenological models whose connection to the microscopic particle dynamics is a subject of ongoing research. Existing methods based on density functional theory provide a good description of static thin films, but are not sufficient for understanding nonequilibrium dynamics. In this work, we present a microscopic derivation of the thin film equation using the Mori-Zwanzig projection operator formalism. This method allows to directly obtain the correct gradient dynamics structure along with microscopic expressions for the mobility and the free energy. Our results are verified against molecular dynamics simulations for both simple fluids and polymers.
ISSN:2331-8422