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O: Fachverband Oberflächenphysik

O 18: New methods: Theory – Poster

O 18.2: Poster

Montag, 9. März 2026, 18:00–20:00, P2

The application of classical DFT for describing small molecules diffusion in porous materials. — •Mikhail Suetin and Michael te Vrugt — Institute of Physics, Johannes Gutenberg Universität-Mainz, Staudingerweg 9, 55128, Mainz, Germany.

Metal-Organic Frameworks (MOFs) are relatively new, but promising materials potentially suitable for separation of hydrocarbon molecules for chemical industry aiming reaching the Net-Zero targets. Thousands of MOFs have been obtained experimentally, and about a million computationally. In this study, we conducted computational screening of the CoRE MOF database. Classical molecular dynamics simulations are employed for considering separation via diffusion. More importantly, classical density functional theory (cDFT) approach was employed to dramatically accelerate calculations of diffusion coefficients.

Keywords: diffusion; Classical DFT; Surface; Porous Materials