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MM: Fachverband Metall- und Materialphysik
MM 6: Transport in Materials: Ion, Charge and Heat Transport
MM 6.5: Vortrag
Montag, 27. März 2023, 11:15–11:30, SCH A 118
Modelling accelerated ion transport in porous metal organic frameworks — •Thomas Bergler1,2 and Harald Oberhofer1,2 — 1University of Bayreuth — 2Bavarian Center for Battery Technologies
To date, metal organic frameworks (MOFs) have found a number of successful applications, for example in gas storage or as a filter for gas mixtures. So far, these mostly incorporated them as passive materials, but recent research points the way towards a more active role, possibly through the external manipulation of the materials's internal properties. One recent example for such a property is the susceptibility of the lattice parameters of multiple specific MOFs towards electric fields, which have been shown to distort on application of the fields. The aim of this project is to further investigate this behaviour from a theoretical point of view and gain insight into it through the use of molecular dynamics (MD) and meta-dynamics (MTD) simulations. These simulations are based on density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) functional but also on extended tight-binding (xTB) models and MOF-specialized force-fields. After confirmation that xTB-DFT and force-field MDs yield similar results to PBE-DFT MDs, MTDs have been performed with xTB-DFT to gain information on the energy-barriers for linker rotations inside some MOFs. Afterwards, MDs of multiple ps-length and an applied external E-field were performed with these force-fields to find the minimum strength of the E-field required to have an influence on the linker's rotation statistics.