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Hefner, Simon ; Horstmann, Robin ; Kloth, Sebastian ; Vogel, Michael:
Quantitative Understanding of Liquid Dynamics at Interfaces from a Free-Energy Landscape Perspective.
In: Physical Review Letters.
Bd. 133
(2024)
.
- 106201.
ISSN 1079-7114
DOI: https://doi.org/10.1103/PhysRevLett.133.106201
Abstract
On the basis of molecular dynamics simulations of water and ethanol in nanopores, we devise a methodology to determine the free-energy landscape (FEL) imposed by an interface on an adjoining liquid directly from the particle trajectories. The methodology merely uses the statistical mechanical relation between occupancy and energy and, hence, is particularly suitable in complex situations, e.g., for disordered or rough atomistic interfaces and molecular liquids, as encountered in many biological, geological, and technological situations. Moreover, we show that the thus-obtained FEL enables a quantitative understanding of interface effects on liquid dynamics. Specifically, by determining the local minima and barriers of the FEL and using an Arrhenius-like relation, we reproduce the very strong spatial variation of the structural relaxation time of water and ethanol across nanopores over a broad temperature range. We anticipate that the proposed FEL approach is transferable to various other liquids and interfaces
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| Publikationsform: | Artikel in einer Zeitschrift |
|---|---|
| Begutachteter Beitrag: | Nein |
| Institutionen der Universität: | Forschungseinrichtungen > Sonderforschungsbereiche, Forschergruppen > SFB 1585 - MultiTrans – Structured functional materials for multiple transport in nanoscale confinements |
| Titel an der UBT entstanden: | Nein |
| Themengebiete aus DDC: | 500 Naturwissenschaften und Mathematik > 530 Physik 500 Naturwissenschaften und Mathematik > 540 Chemie |
| Eingestellt am: | 30 Jan 2025 07:45 |
| Letzte Änderung: | 30 Jan 2025 07:45 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/92252 |