Nanoscale Structure and Dynamics of Water on Pt and Cu Surfaces from MD Simulations
The interaction of liquid water with Pt(111) is investigated with classical molecular dynamics (MD) simulations, where the forces are determined using the third-generation charge optimized many-body (COMB3) interatomic potential. In cases of sub-monolayer water coverage, the parameterized empirical...
| Veröffentlicht in: | Langmuir : the ACS journal of surfaces and colloids. - 1992. - 34(2018), 39 vom: 02. Okt., Seite 11905-11911 |
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| Weitere Verfasser: | , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2018
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| Zugriff auf das übergeordnete Werk: | Langmuir : the ACS journal of surfaces and colloids |
| Schlagworte: | Journal Article Research Support, U.S. Gov't, Non-P.H.S. |
| Zusammenfassung: | The interaction of liquid water with Pt(111) is investigated with classical molecular dynamics (MD) simulations, where the forces are determined using the third-generation charge optimized many-body (COMB3) interatomic potential. In cases of sub-monolayer water coverage, the parameterized empirical potential predicts experimentally observed and energetically favorable √37 and √39 reconstructed water structures with "575757" di-interstitial defects. At both sub-monolayer and multilayer water coverages, the structure of the first wetting layer of liquid water on Pt(111) exhibits a characteristic distribution where the molecules form two distinct buckled layers as a result of the interplay between water-metal adsorption and water-water hydrogen bonds. The dynamic spreading rate of water nanodroplets on large Pt surfaces (>200 nm2) characterized by molecular kinetic spreading theory is an order of magnitude slower than the molecular kinetic rate of the same droplet on close-packed Cu surfaces due to variation in molecular distributions at the water-metal interface. These nanoscale MD simulation predictions using the COMB3 interatomic potential demonstrate the capability of capturing both many-body interactions between H2O and Pt or Cu and hydrogen bonding in liquid water |
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| Beschreibung: | Date Completed 11.12.2018 Date Revised 11.12.2018 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1520-5827 |
| DOI: | 10.1021/acs.langmuir.8b02315 |