M. Bocus

Machine Learning Potentials for Accurate Simulations of Zeolite-Catalyzed Reactions

M. Bocus, S. Vandenhaute, V. Van Speybroeck

ISBN/ISSN:

Talk

Conference / event / venue

XLIX Congress of the Physical Chemistry Division of the Società Chimica Italiana

Torino, Italy

Monday, 4 September, 2023 to Thursday, 7 September, 2023

Towards State-of-the-Art Molecular Simulations for an Accurate Modeling of Intricate Zeolite-Catalyzed Reactions

M. Bocus

Fri, 23/06/2023

Ghent University AULA, Voldersstraat, Ghent

https://biblio.ugent.be/publication/01H4FWVZANB5QV66M1VHBTGM6R

Supervisors

Prof. Dr. ir. V. Van Speybroeck

Towards a realistic modeling of complex zeolite-catalyzed reactions: the case of guaiacol demethylation

M. Bocus, E. Van den Broeck, M. Bal, X. Wu, J. Bomon, L. Vanduyfhuys, B. U. W. Maes, B. F. Sels, V. Van Speybroeck

ISBN/ISSN:

Talk

Conference / event / venue

ICTAC 2022

Lyon, France

Monday, 13 June, 2022 to Friday, 17 June, 2022

The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials

M. Bocus, R. Goeminne, A. Lamaire, M. Cools-Ceuppens, T. Verstraelen, V. Van Speybroeck

ISBN/ISSN:

Talk

Conference / event / venue

NCCC XXIII

Noordwijkerhout,The Netherlands

Monday, 9 May, 2022 to Wednesday, 11 May, 2022

Reaction routes for C-C formation in the CO2-to-hydrocarbons process

D. François

Master of Science in Chemical Engineering

2021

Supervisors

Prof. Dr. ir. V. Van Speybroeck

Zeolite-catalyzed biomass conversion in hot liquid water: how harsh reaction conditions can impact the working catalyst of future biorefineries

Molecular level reaction engineering to improve selectivity and reduce deactivation in the methanol-to-olefins process

Operando Raman spectroscopy to pinpoint the onset of deactivation in zeolites

A.E.J. Hoffman, I. Lezcano-Gonzalez, E. Campbell, M. Bocus, I.V. Sazanovich, M. Towrie, A.M. Beale, V. Van Speybroeck

ISBN/ISSN:

Poster

Conference / event / venue

FEZA 2021

online

Monday, 5 July, 2021 to Friday, 9 July, 2021

Machine Learning Potentials for Accurate Simulations of Zeolite-Catalyzed Reactions

Conference / event / venue

Towards State-of-the-Art Molecular Simulations for an Accurate Modeling of Intricate Zeolite-Catalyzed Reactions

Supervisors

Towards a realistic modeling of complex zeolite-catalyzed reactions: the case of guaiacol demethylation

Conference / event / venue

The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials

Conference / event / venue

Reaction routes for C-C formation in the CO2-to-hydrocarbons process

Supervisors

Zeolite-catalyzed biomass conversion in hot liquid water: how harsh reaction conditions can impact the working catalyst of future biorefineries

Molecular level reaction engineering to improve selectivity and reduce deactivation in the methanol-to-olefins process

Operando Raman spectroscopy to pinpoint the onset of deactivation in zeolites

Conference / event / venue

From Schrödinger to Newton: ab initio derived classical force fields versus machine learning potentials for zeolite properties

Extracting high-dimensional free energy surfaces from molecular simulations to accurately estimate the rate of physical and chemical processes

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M. Bocus

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