Microscopic derivation of the thin film equation using the Mori-Zwanzig formalism
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866916164291002368 |
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| author | Vrugt, Michael te Topp, Leon Wittkowski, Raphael Heuer, Andreas |
| author_facet | Vrugt, Michael te Topp, Leon Wittkowski, Raphael Heuer, Andreas |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_12253 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Microscopic derivation of the thin film equation using the Mori-Zwanzig formalism Vrugt, Michael te Topp, Leon Wittkowski, Raphael Heuer, Andreas Soft Condensed Matter Statistical Mechanics Chemical Physics Computational Physics 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. |
| title | Microscopic derivation of the thin film equation using the Mori-Zwanzig formalism |
| topic | Soft Condensed Matter Statistical Mechanics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2403.12253 |