VIBRATIONAL SPECTROSCOPY OF ANIONIC PAH-WATER CLUSTERS

LeMessurier, Natalie

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https://hdl.handle.net/2142/122432 Copy

Description

Title

VIBRATIONAL SPECTROSCOPY OF ANIONIC PAH-WATER CLUSTERS

Author(s)

LeMessurier, Natalie

Contributor(s)

• Eaves, Joel D.
• Weber, J. Mathias
• Salzmann, Heinrich

Issue Date

2023-06-19

Keyword(s)

Comparing theory and experiment

Abstract

The intermolecular forces that govern water-hydrocarbon interactions have profound effects in interfacial phenomena, like wetting, and large-scale applications to issues like water security through water desalination with two-dimensional membranes. I will discuss our work on building dynamical methods and water models to describe and interpret the vibrational spectroscopy of anionic water-polycyclic aromatic hydrocarbon (PAH) clusters which act as a minimal model for aqueous-carbon interfaces. Even in a small system of one water with a charged PAH, there is significant complexity, including non-Gaussian fluctuations and ergodicity-breaking at low temperatures. Systematically accounting for these effects leads to semi-quantitative agreement between theoretical predictions and experimental measurements for the IR spectrum in the OH stretching region.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Handle URL

https://hdl.handle.net/2142/122432

DOI

https://doi.org/10.15278/isms.2023.6730

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