Contribution of Machine Learning in atomic-scale simulations in catalysis: Case of the dehydration of butanols on acidic zeolites.
(i) unravel the mechanism of the dehydration of butanols into butenes in zeolites thanks to advanced quantum chemistry calculations (ab initio molecular dynamics) using VASP code
(ii) take into account the effect of the external surface of zeolite crystallites
(iii) make use of the most advanced machine learning simulation techniques
– A postdoctoral researcher at University of Lorraine under the supervision of Prof. Michael Badawi.
– Graduated with honors from Comenius university in Bratislava in 2020 and received PhD. in 2024 under the supervision of Dr. Tomáš Bučko.
Publications:
– M. Gešvandtnerová, P. Raybaud, C. Chizallet, T. Bučko: Importance of Dynamic Effects in Isobutanol to Linear Butene Conversion Catalyzed by Acid Zeolites Assessed by AIMD, ACS Catalysis, 14 (2024) 7478-7491.
– M. Gešvandtnerová, T. Bučko, P. Raybaud, C. Chizallet: Monomolecular mechanisms of isobutanol conversion to butenes catalyzed by acidic zeolites: Alcohol isomerization as a key to the production of linear butenes, Journal of Catalysis 413 (2022) 786-802.
– M. Gešvandtnerová, D. Rocca, T. Bučko: Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory, Journal of Catalysis 396 (2021) 166–178.
– T. Bučko, M. Gešvandtnerová, D. Rocca: Ab Initio Calculations of Free Energy of Activation at Multiple Electronic Structure Levels Made Affordable: An Effective Combination of Perturbation Theory and Machine Learning, J. Chem. Theory Comput. 16 (2020) 6049–6060.
Internships:
Scientific stay in IFP Energies nouvelles, France (2022) under the supervision of Dr. Céline Chizallet.
Invited lectures:
– Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable – Seminar at Prof. Sauer’s group (Humboldt University in Berlin), 28.1.2021.
– Mechanisms, kinetics and thermodynamics of catalytic reactions from computer simulations: cutting edge methodology and its applications – Seminar at Prof. Badawi’s group (University of Lorraine, IUT de Moselle-Est), 10.7.2024.
For more informations : CV
