Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , , , , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866916442099679232 |
|---|---|
| author | Romano, Salvatore Kaur, Harsharan Zelenka, Moritz De Hijes, Pablo Montero Eder, Moritz Parkinson, Gareth S. Backus, Ellen H. G. Dellago, Christoph |
| author_facet | Romano, Salvatore Kaur, Harsharan Zelenka, Moritz De Hijes, Pablo Montero Eder, Moritz Parkinson, Gareth S. Backus, Ellen H. G. Dellago, Christoph |
| contents | Magnetite, a naturally abundant mineral, frequently interacts with water in both natural settings and various technical applications, making the study of its surface chemistry highly relevant. In this work, we investigate the hydrogen bonding dynamics and the presence of hydroxyl species at the magnetite-water interface using a combination of neural network potential-based molecular dynamics simulations and sum frequency generation vibrational spectroscopy. Our simulations, which involved large water systems, allowed us to identify distinct interfacial species, such as dissociated hydrogen and hydroxide ions formed by water dissociation. Notably, water molecules near the interface exhibited a preference for dipole orientation towards the surface, with bulk-like water behavior only re-emerging beyond 60 Å from the surface. The vibrational spectroscopy results aligned well with the simulations, confirming the presence of a hydrogen bond network in the surface ad-layers. The analysis revealed that surface-adsorbed hydroxyl groups orient their hydrogen atoms towards the water bulk. In contrast, hydrogen-bonded water molecules align with their hydrogen atoms pointing towards the magnetite surface. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_12717 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations Romano, Salvatore Kaur, Harsharan Zelenka, Moritz De Hijes, Pablo Montero Eder, Moritz Parkinson, Gareth S. Backus, Ellen H. G. Dellago, Christoph Materials Science Chemical Physics Magnetite, a naturally abundant mineral, frequently interacts with water in both natural settings and various technical applications, making the study of its surface chemistry highly relevant. In this work, we investigate the hydrogen bonding dynamics and the presence of hydroxyl species at the magnetite-water interface using a combination of neural network potential-based molecular dynamics simulations and sum frequency generation vibrational spectroscopy. Our simulations, which involved large water systems, allowed us to identify distinct interfacial species, such as dissociated hydrogen and hydroxide ions formed by water dissociation. Notably, water molecules near the interface exhibited a preference for dipole orientation towards the surface, with bulk-like water behavior only re-emerging beyond 60 Å from the surface. The vibrational spectroscopy results aligned well with the simulations, confirming the presence of a hydrogen bond network in the surface ad-layers. The analysis revealed that surface-adsorbed hydroxyl groups orient their hydrogen atoms towards the water bulk. In contrast, hydrogen-bonded water molecules align with their hydrogen atoms pointing towards the magnetite surface. |
| title | Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2410.12717 |