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Moritz Zelenka

Publications and source records attributed to Moritz Zelenka.

2 recordsLinked to original sources

Investigating aqueous mineral interfaces using sum frequency generation spectroscopy

Sum frequency generation spectroscopy can be utilized to address the challenge of studying solid-liquid interfaces under ambient pressure and with macroscopic amounts of liquid, while still retrieving molecular level information. By utilizing a non-linear optical process, this method allows to selectively measure vibrations of interfacial species. Within this chapter sum frequency generation spectroscopy is first briefly introduced and then comprehensively evaluated as an investigative tool for solid-liquid interfaces, with mineral-water interfaces as model system. Additionally, it is explained how the actual probing depth of this method depends on both the experimental setup and the properties of the investigated system, such as surface charges.

physics.chem-ph

Structure of the water/magnetite interface from sum frequency generation experiments and neural network based molecular dynamics simulations

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.

cond-mat.mtrl-sci