Ruben Demuynck

Publications

A1 publications

Published

2020

[A1 Publication] Light Olefin Diffusion during the MTO Process on H-SAPO-34: a Complex Interplay of Molecular Factors

Authors

Cnudde P.; Demuynck R.; Vandenbrande S.; Waroquier M.; Sastre G.; Van Speybroeck V.

Journal of the American Chemical Society 2020. 142(13): 6007 - 6017. IF: 15.419 15/178 [Q1]

http://dx.doi.org/10.1021/jacs.9b10249

2019

[A1 Publication] Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo / Molecular Dynamics Schemes

Authors

Rogge S. M. J.; Goeminne R.; Demuynck R.; Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Verstraelen T.; Van Speybroeck V.

Advanced Theory and Simulations 2019. 2(4): 1800177.

http://dx.doi.org/10.1002/adts.201800177

2018

[A1 Publication] Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks

Authors

Demuynck R.; Wieme J.; Rogge S. M. J.; Dedecker K.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2018. 14(11): 5511 - 5526.

http://dx.doi.org/10.1021/acs.jctc.8b00725

[A1 Publication] How chain length and branching influence the alkene cracking reactivity on H-ZSM-5

Authors

Cnudde P.; De Wispelaere K.; Vanduyfhuys L.; Demuynck R.; Van der Mynsbrugge J.; Waroquier M.; Van Speybroeck V.

ACS Catalysis 2018. 8(10): 9579 - 9595.

http://dx.doi.org/10.1021/acscatal.8b01779

[A1 Publication] The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks

Authors

Rogge S. M. J.; Caroes S.; Demuynck R.; Waroquier M.; Van Speybroeck V.; Ghysels A.

Journal of Chemical Theory and Computation 2018. 14(3): 1186 - 1197.

http://dx.doi.org/10.1021/acs.jctc.7b01134

[A1 Publication] On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework

Authors

Hajek J.; Caratelli C.; Demuynck R.; De Wispelaere K.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Chemical Science 2018. 9(10): 2723 - 2732.

http://dx.doi.org/10.1039/C7SC04947A

2017

[A1 Publication] Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations

Authors

Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Wieme J.; Waroquier M.; Van Speybroeck V.

Journal of Chemical Theory and Computation 2017. 13(12): 5861 - 5873.

http://dx.doi.org/10.1021/acs.jctc.7b01014

2015

[A1 Publication] Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks

Authors

Vanduyfhuys L.; Ghysels A.; Rogge S. M. J.; Demuynck R.; Van Speybroeck V.

Molecular Simulation 2015. 41(16-17): 1311 - 1328.

http://dx.doi.org/10.1080/08927022.2015.1048512

Other publications

Dissertations [MSc and PhD]

PhD thesis

2019

[PhD Thesis] Efficient and accurate construction of free energy profiles for flexible metal-organic frameworks through enhanced sampling molecular dynamics simulations

Authors

Demuynck R.

Supervisor(s):

prof. dr. ir. Veronique Van Speybroeck

Doctor of Engineering: Physics, 20/02/2019.

Master thesis

2014

[MSc Thesis] Thermodynamics of adsorption in flexible frameworks with the aid of Monte Carlo simulations

Authors

Demuynck R.

Supervisor(s):

dr. ir. An Ghysels

prof. dr. ir. Veronique Van Speybroeck

Master of Science in Engineering Physics, 2014.

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Keynotes

2015

[Keynote] Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Ghysels A.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

CHITEL2015, Torino, IT, 26/07/2015 - 31/07/2015

Invited talks

2018

[Invited talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; De Vos A.; Hendrickx K.; Lejaeghere K.; Maurin G.; Vandenbrande S.; Vandenhaute S.; Van Der Voort P.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

CECAM workshop: Multi-scale modelling of flexible and disordered porous materials, Paris, FR, 11/06/2018 - 13/06/2018

Talks

2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

Hybrid Materials Group, Cambridge, GB, 21/08/2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

The Grey Group , Cambridge, GB, 20/08/2019

[Talk] Towards modeling long-range disorder in MOFs: Development of a computational toolbox to extend the length scale in molecular simulations

Authors

Rogge S. M. J.; Demuynck R.; Maurin G.; Vandenbrande S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Wieme J.; Van Speybroeck V.

The Goodwin Group, Oxford, GB, 22/07/2019

[Talk] Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vandenhaute S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

MMC, Oxford, GB, 04/06/2019

2018

[Talk] Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

Authors

Wieme J.; Lejaeghere K.; Vanduyfhuys L.; Demuynck R.; Rogge S. M. J.; Vandenbrande S.; Waroquier M.; Van Speybroeck V.

MOF2018: 6th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Auckland, NZ, 09/12/2018 - 13/12/2018

[Talk] Reliably modeling the mechanical stability of MOFs at increasing length scales to unleash their full industrial potential

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vandenhaute S.; Vanduyfhuys L.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

MOF2018: 6th International Conference on Metal-Organic Frameworks and Open Framework Compounds, Auckland, NZ, 09/12/2018 - 13/12/2018

[Talk] Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks

Authors

Wieme J.; Caratelli C.; Demuynck R.; De Vos A.; Hajek J.; Hoffman A. E. J.; Lamaire A.; Lejaeghere K.; Rogge S. M. J.; Vandenbrande S.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

Congrès français des MOFs, Paris, FR, 16/05/2018 - 17/05/2018

[Talk] Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy

Authors

Lejaeghere K.; Wieme J.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Kresse G.; Van Speybroeck V.

From Electrons to Phase Transitions, Vienna, AT, 04/04/2018 - 06/04/2018

[Talk] A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs

Authors

Rogge S. M. J.; Wieme J.; Demuynck R.; Vanduyfhuys L.; Vandenbrande S.; Verstraelen T.; Waroquier M.; Maurin G.; Van Speybroeck V.

docMOF Symposium, Raitenhaslach, DE, 29/04/2018 - 02/05/2018

2017

[Talk] Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature

Authors

Hajek J.; De Wispelaere K.; Demuynck R.; Waroquier M.; Van Speybroeck V.

EUROMAT 2017, Thessaloniki, GR, 17/09/2017 - 22/09/2017

[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] Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Wieme J.; Ghysels A.; Verstraelen T.; Maurin G.; Schmid R.; Waroquier M.; Van Speybroeck V.

DAMP, Montpellier, FR, 17/11/2016

[Talk] Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials

Authors

Demuynck R.; Vanduyfhuys L.; Rogge S. M. J.; Wieme J.; Van Speybroeck V.

From molecular trajectories to reaction coordinates, Lorentz Center, Leiden, NL, 29/08/2016 - 02/09/2016

2015

[Talk] Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights

Authors

Vanduyfhuys L.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Ghysels A.; Verstraelen T.; Waroquier M.; Van Speybroeck V.

EUROMAT2015, Warsaw, PL, 20/09/2015 - 24/09/2015

[Talk] Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights

Authors

Vanduyfhuys L.; Verstraelen T.; Ghysels A.; Vandenbrande S.; Rogge S. M. J.; Demuynck R.; Schmid R.; Waroquier M.; Van Speybroeck V.

IAP PL3 meeting, Mons, BE, 05/02/2015

Posters

2020

[Poster] Construction of a Ready-to-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks

Authors

De Vos J.; Borgmans S.; Rogge S. M. J.; Demuynck R.; Van Der Voort P.; Van Speybroeck V.

MolSim 2020, Amsterdam, NL, 06/01/2020 - 17/01/2020

2019

[Poster] Manipulation of interlayer interactions in 2D covalent organic frameworks towards increased crystallinity

Authors

Borgmans S.; Rogge S. M. J.; Vanduyfhuys L.; Demuynck R.; Van Speybroeck V.

EuroMOF2019: 3rd European Conference on Metal Organic Frameworks and Porous Polymers, Paris, FR, 27/10/2019 - 30/10/2019

[Poster] Systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

ML4MS 2019, Helsinki, FI, 06/05/2019 - 10/05/2019

[Poster] Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations

Authors

Borgmans S.; Rogge S. M. J.; Vanduyfhuys L.; Wieme J.; Demuynck R.; Stevens C.; Van Der Voort P.; Van Speybroeck V.

MOFSIM2019, Ghent, BE, 10/04/2019 - 12/04/2019

[Poster] Construction of a Ready-to-Use Database to Enable Accurate High-Throughput Screenings of Covalent Organic Frameworks

Authors

De Vos J.; Borgmans S.; Rogge S. M. J.; Demuynck R.; Van Der Voort P.; Van Speybroeck V.

MOFSIM2019, Ghent, BE, 10/04/2019 - 12/04/2019

[Poster] Systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

MOFSIM2019, Ghent, BE, 10/04/2019 - 12/04/2019

[Poster] Systematically identifying the collective variables describing phase transformations in flexible materials

Authors

Dedecker K.; Demuynck R.; Rogge S. M. J.; Vanduyfhuys L.; Waroquier M.; Van Speybroeck V.

MolSim 2019, Amsterdam, NL, 07/01/2019 - 18/01/2019

[Poster] Elucidating the dynamics of the intricate stacking behaviour in 2D covalent organic frameworks at finite temperatures using MD simulations

Authors

Borgmans S.; Rogge S. M. J.; Vanduyfhuys L.; Wieme J.; Demuynck R.; Stevens C.; Van Der Voort P.; Van Speybroeck V.

MolSim 2019, Amsterdam, NL, 07/01/2019 - 18/01/2019

2018

[Poster] Towards an understanding of the role of π-cation interactions in accelerating living cationic ring-opening polymerization of unsaturated alkyl-2-oxazolines

Authors

Van den Broeck E.; Verbraeken B.; Cnudde P.; Dedecker K.; Demuynck R.; Verstraelen T.; Vanduyfhuys L.; Catak S.; Hoogenboom R.; Van Speybroeck V.

CECAM Workshop - Frontiers and challenges of computing metals for biochemical, medical and technological applications, Paris, FR, 11/07/2018 - 13/07/2018

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] Benchmarking free energy methods for breathing in Metal-Organic Frameworks

Authors

Demuynck R.; Vanduyfhuys L.; Ghysels A.; Rogge S. M. J.; Van Speybroeck V.

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

[Poster] The importance of unit cell fluctuations for free energy profiles of flexible crystals

Authors

Caroes S.; Rogge S. M. J.; Demuynck R.; Vanduyfhuys L.; Van Speybroeck V.; Ghysels A.

Molsim 2017, Amsterdam, NL, 09/01/2017 - 20/01/2017

[Poster] Remarkable flexible behavior of UiO-66 linkers during the dehydration process and the influence of the created active sites on the reaction mechanisms

Authors

Hajek J.; De Wispelaere K.; Demuynck R.; Bueken B.; Waroquier M.; De Vos D.; Van Speybroeck V.

EuroMOF2017: 2nd European Conference on Metal Organic Frameworks and Porous Polymers, Delft, NL, 29/10/2017 - 01/11/2017

2016

[Poster] Benchmarking free energy methods for breathing in Metal-Organic Frameworks

Authors

Demuynck R.; Vanduyfhuys L.; Ghysels A.; Rogge S. M. J.; Van Speybroeck V.

MOF2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, US, 11/09/2016 - 15/09/2016

2015

[Poster] Benchmarking free energy methods for breathing in Metal-Organic Frameworks

Authors

Demuynck R.; Vanduyfhuys L.; Ghysels A.; Rogge S. M. J.; Van Speybroeck V.

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

[Poster] Benchmarking free energy methods for breathing in Metal-Organic Frameworks

Authors

Demuynck R.; Vanduyfhuys L.; Ghysels A.; Rogge S. M. J.; Van Speybroeck V.

Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, Berlin, DE, 13/07/2015 - 23/07/2015

[Poster] Modeling breathing of Mil-53: from force fields to thermodynamic insights

Authors

Vanduyfhuys L.; Verstraelen T.; Ghysels A.; Vandenbrande S.; Demuynck R.; Rogge S. M. J.; Schmid R.; Maurin G.; Waroquier M.; Van Speybroeck V.

Flexibility and disorder in Metal-Organic Frameworks, Paris, FR, 03/06/2015 - 05/06/2015

Contact information

Technologiepark-Zwijnaarde 46
9052 Zwijnaarde
Belgium

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Ruben Demuynck

Publications

A1 publications

Published

2020

2019

2018

2017

2015

Other publications

Dissertations [MSc and PhD]

PhD thesis

2019

Master thesis

2014

Invited talks [Honorary lectureships, keynotes, plenary talks and invited talks]

Keynotes

2015

Invited talks

2018

Talks

2019

2018

2017

2016

2015

Posters

2020

2019

2018

2017

2016

2015

Contact information

References