Simon Bailleul

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A1 Publications

Published

2020

Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction , S. Bailleul, K. Dedecker, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Journal of Catalysis , 388, 38-51 , 2020 , IF: 6.844 , 5/135

2019

A Supramolecular View on the Cooperative Role of Brønsted andLewis Acid Sites in Zeolites for Methanol Conversion , S. Bailleul, I. Yarulina, A.E.J. Hoffman, A. Dokania, E. Abou-Hamad, A. Dutta Chowdhury, G. Pieters, J. Hajek, K. De Wispelaere, M. Waroquier, J. Gascon, V. Van Speybroeck , JACS (Journal of the American Chemical Society) , 141 (37), 14823-14842 , 2019 , IF: 14.695 , 12/172 [Q1]
Insight into the role of water on the methylation of hexamethylbenzene in H-SAPO-34 from first principle molecular dynamics simulations , S. Bailleul, S.M.J. Rogge, L. Vanduyfhuys, V. Van Speybroeck , ChemCatChem , 11 (16), 3993-4010 , 2019 , IF: 4.853 , 50/149 [Q2]

2018

Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process , I. Yarulina, K. De Wispelaere, S. Bailleul, J. Goetze, M. Radersma, E. Abou-Hamad, I. Vollmer, M. Goesten, B. Mezari, E.J.M. Hensen, J. S. Martínez-Espín, M. Morten, S. Mitchell, J. Perez-Ramirez, U. Olsbye, B.M. Weckhuysen, V. Van Speybroeck, F. Kapteijn, J. Gascon , Nature Chemistry , 10 (8), 804-812 , 2018 , IF: 25.870 , 4/166

2016

Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium , I. Yarulina, S. Bailleul, A. Pustovarenko, J. Ruiz-Martinez, K. De Wispelaere, J. Hajek, B.M. Weckhuysen, K. Houben, M. Baldus, V. Van Speybroeck, F. Kapteijn, J. Gascon , ChemCatChem , 8 (19) 3057–3063 , 2016 , IF: 4.724 , 29/144 [Q1]
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , Catalysis Science & Technology , 6, 2686 – 2705 , 2016 , IF: 5.287 , 28/144 [Q1]

Other Publications

Dissertations

(D1) , Operando First Principle Simulations of Important Chemical Transformations over Zeolites within the Methanol-to-Olefin Process , S. Bailleul , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck , 18/12/2019
(D2) , Ab initio Studie naar de invloed van water op de methanol conversie in H-SAPO-34 , S. Bailleul , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Dr. ir. Karen Hemelsoet , 2015

Keynote / Plenary / Invited talks

Talks

2017

Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study , S. Bailleul, K. De Wispelaere, R. Demuynck, V. Van Speybroeck , Europacat 2017 , Florence, Italy , Sun, 27/08/2017 to Thu, 31/08/2017

2016

Advanced molecular simulations of elementary steps in zeolite catalysis under reaction conditions , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , 251st American Chemical Society (ACS) National Meeting , San Diego, CA, USA , Sun, 13/03/2016 to Thu, 17/03/2016
Ab initio molecular dynamics study on the role of water in the side-chain mechanism during methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, V. Van Speybroeck , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherlands , Mon, 07/03/2016 to Wed, 09/03/2016
Advanced molecular simulations of elementary steps in zeolite catalysis , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherlands , Mon, 07/03/2016 to Wed, 09/03/2016
Towards molecular control of zeolite-catalyzed reactions by advanced molecular simulations mimicking operating conditions , K. De Wispelaere, S. Bailleul, V. Van Speybroeck , IAP 7 - PL3 meeting , Ghent, Belgium , Tue, 01/03/2016

Posters

2017

Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study , S. Bailleul, K. De Wispelaere, J. Hajek, R. Demuynck, V. Van Speybroeck , XVIIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVIII) , Noordwijkerhout, The Netherlands , Mon, 06/03/2017 to Wed, 08/03/2017
Ab initio study on the impact of a mixed water-methanol feed on olefin formation during the MTO process , S. Bailleul, K. De Wispelaere, V. Van Speybroeck , MARVEL School on Variationally Enhanced Sampling 2017. , Lugano, Switzerland , Tue, 14/02/2017 to Fri, 17/02/2017

2016

Ab initio study on the impact of a mixed water methanol feed on olefin formation during the MTO process , S. Bailleul, Y. Pauwels, K. De Wispelaere, V. Van Speybroeck , Chemical Research in Flanders Symposium (CRF-1) , Blankenberge, Belgium , Mon, 24/10/2016 to Wed, 26/10/2016
Ab initio study on the impact of a mixed water-methanol feed on olefin formation during the MTO process , S. Bailleul, K. De Wispelaere, V. Van Speybroeck , IAP Day 2016 - final meeting , Liège, Belgium , Mon, 12/09/2016
Impact of a mixed water methanol feed on olefin formation during the MTO process , Y. Pauwels, K. De Wispelaere, S. Bailleul, V. Van Speybroeck , XVIIth Netherlands' Catalysis and Chemistry Conference (NCCC XVII) , Noordwijkerhout, The Netherland , Mon, 07/03/2016 to Wed, 09/03/2016
Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , MolSim 2016: Understanding Molecular Simulation , Amsterdam, The Netherlands , Mon, 04/01/2016 to Fri, 15/01/2016

2015

Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , IAP Annual Meeting , Hasselt, Belgium , Fri, 11/09/2015
Ab initio study on the influence of water on methanol conversion in H-SAPO-34 , S. Bailleul, K. De Wispelaere, J. Van der Mynsbrugge, K. Hemelsoet, V. Van Speybroeck , XVIth Netherlands' Catalysis and Chemistry Conference (NCCC XVI) , Noordwijkerhout, The Netherlands , Mon, 02/03/2015 to Wed, 04/03/2015

Funding