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

The hydrodynamics of thin films is typically described using macroscopic 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 under...

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Bibliographic Details
Published in:The Journal of chemical physics 2024-09, Vol.161 (9)
Main Authors: te Vrugt, Michael, Topp, Leon, Wittkowski, Raphael, Heuer, Andreas
Format: Article
Language:English
Subjects:
Density functional theory
Derivation
Formalism
Free energy
Macroscopic models
Molecular dynamics
Molecular structure
Thin films
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Summary:The hydrodynamics of thin films is typically described using macroscopic 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 mobility and free energy. Our results are verified against molecular dynamics simulations for both simple fluids and polymers.
ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0217535