SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 81: Oxide and Insulator Surfaces I: Adsorption and Reaction of Small Molecules

O 81.12: Vortrag

Donnerstag, 30. März 2023, 17:45–18:00, CHE 91

Modeling Bio-MOFs for Anesthetic Xenon Recovery: The Role of Noncovalent Host-Guest Interactions — •Yeliz Gurdal — Lehrstuhl für Theoretische Chemie II, Ruhr-Universität Bochum, 44780 Bochum, Germany — Research Center Chemical Sciences and Sustainability, Research Alliance Ruhr, 44780 Bochum, Germany — Department of Bioengineering, Adana Alparslan Türkeş Science and Technology University, 01250 Adana, Türkiye

Taking advantage of metal organic frameworks (MOFs) for anesthetic Xe recovery has been a recent topic studied rarely in the literature. In this work, Xe recovery performances of 43 biological MOFs (Bio-MOFs) consisting of biocompatible cations and linkers have been studied by means of Grand Canonical Monte Carlo, Density Functional Theory, and Molecular Dynamics simulations. Results reveal that Xe-host interactions are maximized mainly due to noncovalent interactions of Xe, such as charge-induced dipole and aerogen-π interactions. Polarized Xe atoms in the vicinity of cations/anions as well as π systems suggest enhanced guest-host interactions. The results of this work depict examples of superficially studied aerogen interactions playing an important role in selective adsorption of Xe in porous materials. This study has received funding from the TUBITAK under the 1002 Short Term R&D Funding Program (grant agreement No: 120Z160).