Regensburg 2025 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 33: Modeling and Simulation of Soft Matter IV

CPP 33.3: Vortrag

Donnerstag, 20. März 2025, 12:15–12:30, H34

Nuclear Quantum Effects in Clays — Sam Shepherd, Pawan Kurapothula, Nataly Realpe, Gareth Tribello, and •David Wilkins — Queen's University Belfast, Belfast, United Kingdom

Clay materials consist of layers, whose structure is heavily influenced by hydrogen-bonding interactions. Given the importance of nuclear quantum effects such as zero-point energy in water, a hydrogen-bonded liquid, a natural question to ask is how important these effects are in clays themselves.

I describe some work done by my group to understand the importance of nuclear quantum effects in clays and clay-water systems, and to interpret these effects in the same terms used to understand water. I also demonstrate a fully quantum-mechanical description of the interactions and dynamics in kaolinite clay.

Keywords: Molecular dynamics; Path integrals; Clay minerals; Machine learning