Dresden 2026 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 26: French-German Session: 2D Materials, Thin Films and Interfaces II

CPP 26.3: Vortrag

Dienstag, 10. März 2026, 14:45–15:00, HÜL/S386

Data-driven exploration of thermal and elastic properties in covalent organic framekworks — •Aleksander Szewczyk¹, Leonardo Medrano Sandonas¹, David Bodesheim¹, Bohayra Mortazavi², and Gianaurelio Cuniberti¹ — ¹TUD Dresden University of Technology, 01062 Dresden, Germany — ²Leibniz Universität Hannover, Welfengarten 1A, 30167 Hannover

Covalent organic frameworks (COFs) are a class of advanced materials that can be precisely engineered for diverse applications, including catalysis, flexible electronics, and sensors. However, COFs synthesised experimentally often exhibit a variety of structural defects and grain boundaries, which affect their properties. Because of their large and complex structure, COFs pose a considerable challenge for traditional ab-initio methods. Machine learning interatomic potentials (MLIPs) can be used to significantly accelerate property calculations, while retaining near ab-initio accuracy. Our team have parametrised an MLIP using the MACE architecture and a dataset of non-equilibrium confirmations of 2D COFs. We assessed the transferability of the MACE model computing atomic forces and phonon dispersions of unseen COFs, and compared these results to ReaxFF and reference data by Density Functional Theory using VASP code. Using the parametrised model, we explore the effect of defects and grain boundaries on thermal and elastic properties of COFs.

Keywords: Organic Frameworks; Quantum Mechanics; Machine Learning; Thermal Transport; Elastic Properties