Podrobná bibliografie
| Název: |
Microscopic derivation of the thin film equation using the Mori–Zwanzig formalism. |
| Autoři: |
te Vrugt, Michael, Topp, Leon, Wittkowski, Raphael, Heuer, Andreas |
| Zdroj: |
Journal of Chemical Physics; 9/7/2024, Vol. 161 Issue 9, p1-13, 13p |
| Témata: |
MOLECULAR dynamics, THIN films, DENSITY functional theory, PARTICLE dynamics, HYDRODYNAMICS |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
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| Databáze: |
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