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O: Fachverband Oberflächenphysik

O 53: 2D Materials IV: Graphene (joint session O/TT)

O 53.10: Vortrag

Mittwoch, 20. März 2024, 17:30–17:45, MA 005

Accelerated First-Principles Exploration of Structure and reactivity in Graphene Oxide — •Zakariya El-Machachi, Damyan Frantzov, Nijamudheen Abdulrahiman, and Volker L. Deringer — Department of Chemistry, University of Oxford, Oxford OX1 3QR, UK

Graphene oxide (GO) materials are widely studied, and yet their atomic-scale structures remain to be fully understood. Here we show that the chemical and configurational space of GO can be rapidly explored by advanced machine-learning methods, combining on-the-fly acceleration for first-principles molecular dynamics with message-passing neural-network potentials. The first step allows for the rapid sampling of chemical structures with very little prior knowledge required; the second step affords state-of-the-art accuracy and predictive power. We showcase the performance of the method by applying it to a model of a partially disordered GO nanoflake and its thermal evolution. Our work provides a platform for routine, quantum-mechanically accurate, and realistic-scale simulations of diverse carbonaceous materials.