Simon Bailleul

Publications

A1 publications

Published

2020

[A1 Publication] Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction

Authors

Bailleul S.; Dedecker K.; Cnudde P.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Catalysis 2020. 388: 38 - 51. IF: 7.3 20/142 [Q1]

http://dx.doi.org/10.1016/j.jcat.2020.04.015

2019

[A1 Publication] A Supramolecular View on the Cooperative Role of Bronsted and Lewis Acid Sites in Zeolites for Methanol Conversion

Authors

Bailleul S.; Yarulina I.; Hoffman A. E. J.; Dokania A.; Abou-Hamad E.; Dutta Chowdhury A.; Pieters G.; Hajek J.; De Wispelaere K.; Waroquier M.; Gascon J.; Van Speybroeck V.

Journal of the American Chemical Society 2019. 141(37): 14823 - 14842. IF: 14.612 13/177 [Q1]

https://doi.org/10.1021/jacs.9b07484

[A1 Publication] Insight into the role of water on the methylation of hexamethylbenzene in H-SAPO-34 from first principle molecular dynamics simulations

Authors

Bailleul S.; Rogge S. M. J.; Vanduyfhuys L.; Van Speybroeck V.

ChemCatChem 2019. 11(16): 3993 - 4010.

http://dx.doi.org/10.1002/cctc.201900618

2018

[A1 Publication] Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

Authors

Yarulina I.; De Wispelaere K.; Bailleul S.; Goetze J.; Radersma M.; Abou-Hamad E.; Vollmer I.; Goesten M.; Hensen E. J. M.; Martínez-Espín J. S.; Morten M.; Mitchell S.; Perez-Ramirez J.; Olsbye U.; Weckhuysen B. M.; Van Speybroeck V.; Kapteijn F.; Gascon J.

Nature Chemistry 2018. 10(8): 804 - 812.

http://dx.doi.org/10.1038/s41557-018-0081-0

2016

[A1 Publication] Suppression of the Aromatic Cycle in Methanol-to-Olefins Reaction over ZSM-5 by Post-Synthetic Modification Using Calcium

Authors

Yarulina I.; Bailleul S.; Pustovarenko A.; Ruiz-Martinez J.; De Wispelaere K.; Hajek J.; Weckhuysen B. M.; Houben K.; Baldus M.; Van Speybroeck V.; Kapteijn F.; Gascon J.

ChemCatChem 2016. 8(19): 3057 - 3063.

http://dx.doi.org/10.1002/cctc.201600650

[A1 Publication] Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions

Authors

De Wispelaere K.; Bailleul S.; Van Speybroeck V.

Catalysis Science & Technology 2016. 6(8): 2686 - 2705.

http://dx.doi.org/10.1039/C5CY02073E

Other publications

Dissertations [MSc and PhD]

PhD thesis

2019

[PhD Thesis] Operando First Principle Simulations of Important Chemical Transformations over Zeolites within the Methanol-to-Olefin Process

Authors

Bailleul S.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

Doctor of Chemical Engineering, 18/12/2019.

Master thesis

2015

[MSc Thesis] Ab initio Studie naar de invloed van water op de methanol conversie in H-SAPO-34

Authors

Bailleul S.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

dr. ir. Karen Hemelsoet

Master of Science in Chemical Engineering, 2015.

Talks

2017

[Talk] Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study

Authors

Bailleul S.; De Wispelaere K.; Demuynck R.; Van Speybroeck V.

Europacat 2017, Florence, IT, 27/08/2017 - 31/08/2017

2016

[Talk] Towards molecular control of zeolite-catalyzed reactions by advanced molecular simulations mimicking operating conditions

Authors

De Wispelaere K.; Bailleul S.; Van Speybroeck V.

IAP 7/05, PL3 Meeting “Multiscale modeling and model guided design”, Ghent, BE, 01/03/2016

[Talk] Advanced molecular simulations of elementary steps in zeolite catalysis

Authors

De Wispelaere K.; Bailleul S.; Van Speybroeck V.

NCCC XVII, Noordwijkerhout, NL, 07/03/2016 - 09/03/2016

[Talk] Advanced molecular simulations of elementary steps in zeolite catalysis under reaction conditions

Authors

De Wispelaere K.; Bailleul S.; Van Speybroeck V.

ACS' 251st National Meeting & Exposition, San Diego, US, 13/03/2016 - 17/03/2016

[Talk] Ab initio molecular dynamics study on the role of water in the side-chain mechanism during methanol conversion in H-SAPO-34

Authors

Bailleul S.; De Wispelaere K.; Van Speybroeck V.

NCCC XVII, Noordwijkerhout, NL, 07/03/2016 - 09/03/2016

Posters

2017

[Poster] Modeling zeolite catalysis at operating conditions: an advanced molecular dynamics benchmark study

Authors

Bailleul S.; De Wispelaere K.; Hajek J.; Demuynck R.; Van Speybroeck V.

NCCC XVIII, Noordwijkerhout, NL, 06/03/2017 - 08/03/2017

[Poster] Ab initio study on the impact of a mixed water-methanol feed on olefin formation during the MTO process

Authors

Bailleul S.; De Wispelaere K.; Van Speybroeck V.

MARVEL School on Variationally Enhanced Sampling, Lugano, CH, 14/02/2017 - 17/02/2017

2016

[Poster] Ab initio study on the impact of a mixed water methanol feed on olefin formation during the MTO process

Authors

Bailleul S.; Pauwels Y.; De Wispelaere K.; Van Speybroeck V.

Chemical Research in Flanders Symposium, Blankenberge, BE, 24/10/2016 - 26/10/2016

[Poster] Ab initio study on the impact of a mixed water-methanol feed on olefin formation during the MTO process

Authors

Bailleul S.; De Wispelaere K.; Van Speybroeck V.

Annual IAP meeting (2016), Liège, BE, 12/09/2016

[Poster] Impact of a mixed water methanol feed on olefin formation during the MTO process

Authors

Pauwels Y.; De Wispelaere K.; Bailleul S.; Van Speybroeck V.

NCCC XVII, Noordwijkerhout, NL, 07/03/2016 - 09/03/2016

[Poster] Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34

Authors

Bailleul S.; De Wispelaere K.; Van der Mynsbrugge J.; Hemelsoet K.; Van Speybroeck V.

MolSim 2016: Understanding Molecular Simulations, Amsterdam, NL, 08/01/2016

2015

[Poster] Ab initio molecular dynamics study on the influence of water on methanol conversion in H-SAPO-34

Authors

Bailleul S.; De Wispelaere K.; Van der Mynsbrugge J.; Hemelsoet K.; Van Speybroeck V.

Annual IAP Meeting (2015), Hasselt, BE, 11/09/2015

[Poster] Ab initio study on the influence of water on methanol conversion in H-SAPO-34

Authors

Bailleul S.; De Wispelaere K.; Van der Mynsbrugge J.; Hemelsoet K.; Van Speybroeck V.

NCCC XVI, Noordwijkerhout, NL, 02/03/2015 - 04/03/2015

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

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Simon Bailleul

Publications

A1 publications

Published

2020

2019

2018

2016

Other publications

Dissertations [MSc and PhD]

PhD thesis

2019

Master thesis

2015

Talks

2017

2016

Posters

2017

2016

2015

Contact information

References