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

0571911 - ÚOCHB 2024 RIV US eng J - Journal Article
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
R&D Projects: GA ČR(CZ) GA20-12735S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : framework flexibility * modeling adsorption * silica zeolites
OECD category: Physical chemistry
Impact factor: 3.7, year: 2022
Method of publishing: 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.
Permanent Link: https://hdl.handle.net/11104/0342798