QM-MM Approach to the Accurate Description of Slow Diffusion in Porous Materials

0571911 - ÚOCHB 2024 RIV US eng J - Článek v odborném periodiku
Trachta, Michal - Volný, Tomáš - Rubeš, Miroslav - Bulánek, R. - Bludský, Ota
QM-MM Approach to the Accurate Description of Slow Diffusion in Porous Materials.
Journal of Physical Chemistry C. Roč. 127, č. 18 (2023), s. 8856-8863. ISSN 1932-7447. E-ISSN 1932-7455
Grant CEP: GA ČR(CZ) GA20-12735S
Výzkumná infrastruktura: e-INFRA CZ - 90140
Institucionální podpora: RVO:61388963
Klíčová slova: framework flexibility * modeling adsorption * silica zeolites
Obor OECD: Physical chemistry
Impakt faktor: 3.7, rok: 2022
Způsob publikování: Open access
https://doi.org/10.1021/acs.jpcc.3c01340

A QM-MM methodology to improve the theoretical description of slow diffusion in microporous materials using ab initio data is presented. At a modest computational cost, the two-step ab initio correction to activation energy significantly enhances force field model performance. This approach was applied to the small hydrocarbons (C1-C3) diffusion through 8MRs (8-membered rings) in siliceous zeolites. The improved ab initio description of the hydrocarbon transition states in 8MRs leads to more systematic behavior of the method that captures the trends in experimental measurements. The proposed method may be broadly applied to a wide variety of systems for which empirical potentials of sufficient quality are not available.
Trvalý link: https://hdl.handle.net/11104/0342798