Ruben Demuynck

PhD Fellow (EA17)
+32 (0)9 264 65 60
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 903 (from January 1, 2019: Technologiepark 46)​, 9052 Zwijnaarde
Office n°028

A1 publications

2018

Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal–Organic Frameworks, R. Demuynck, J. Wieme, S.M.J. Rogge, K. Dedecker, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Journal of Chemical Theory and Computation, 14 (11), pp 5511–5526, 2018, IF: 5.399, 5/36 [Q1]
How chain length and branching influence the alkene cracking reactivity on H-ZSM-5, P. Cnudde, K. De Wispelaere, L. Vanduyfhuys, R. Demuynck, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, ACS Catalysis, 8, 9579 − 9595, 2018, IF: 11.384, 11/145 [Q1]
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework, J. Hajek, C. Caratelli, R. Demuynck, K. De Wispelaere, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Chemical Science, 9 (10), 2723-2732, 2018, IF: 8.688, 17/166 [Q1]
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks, S.M.J. Rogge, S. Caroes, R. Demuynck, M. Waroquier, V. Van Speybroeck, A. Ghysels, Journal of Chemical Theory and Computation, 14 (3), 1186-1197, 2018, IF: 5.399, 5/36 [Q1]

2017

Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, J. Wieme, M. Waroquier, V. Van Speybroeck, Journal of Chemical Theory and Computation (JCTC), 13 (12), 5861-5873, 2017, IF: 5.399, 5/36 [Q1]

2015

Semi-Analytical mean-field model for predicting breathing in Metal-Organic Frameworks, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, R. Demuynck, V. Van Speybroeck, Molecular Simulation, 41, 16-17, 1311-1328, 2015, IF: 1.678, 99/144 [Q3]

A2 publications

B publications

P1 publications

Keynote / Plenary / 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, S.M.J. Rogge, R. Demuynck, A. De Vos, K. Hendrickx, K. Lejaeghere, G. Maurin, S. Vandenbrande, S. Vandenhaute, P. Van der Voort, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, J. Wieme, V. Van Speybroeck, CECAM workshop: Multi-scale modelling of flexible and disordered porous materials, Paris, France, Mon, 11/06/2018 to Wed, 13/06/2018

2015

Keynote

Understanding The Flexibility In Metal-Organic Frameworks From molecular To Thermodynamic Insights, L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck, CHITEL2015, Torino, Italy, Sun, 26/07/2015 to Fri, 31/07/2015

Talks

2018

Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks, J. Wieme, C. Caratelli, R. Demuynck, A. De Vos, J. Hajek, A.E.J. Hoffman, A. Lamaire, K. Lejaeghere, S.M.J. Rogge, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Congrès français des MOFs, Paris, France, Wed, 16/05/2018 to Thu, 17/05/2018
A full computational characterization of the impact of defects on the mechanical stability and gas separation ability of MOFs, S.M.J. Rogge, J. Wieme, R. Demuynck, L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, M. Waroquier, G. Maurin, V. Van Speybroeck, docMOF Symposium, Raitenhaslach, Germany, Mon, 30/04/2018 to Wed, 02/05/2018
Modelling phase transitions in temperature-responsive flexible metal-organic frameworks: the delicate balance between dispersion and entropy, K. Lejaeghere, J. Wieme, R. Demuynck, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, G. Kresse, V. Van Speybroeck, From Electrons to Phase Transitions, Vienna, Austria, Wed, 04/04/2018 to Fri, 06/04/2018

2017

Unraveling the behavior of UiO-66 during the dehydration process at elevated temperature, J. Hajek, K. De Wispelaere, R. Demuynck, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
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

Insights in the Behaviour of MOFs through Molecular Modeling: from Force Field Derivation to Thermodynamic Analysis, L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, J. Wieme, A. Ghysels, T. Verstraelen, G. Maurin, R. Schmid, M. Waroquier, V. Van Speybroeck, DAMP, Montpellier, France, Thu, 17/11/2016
Advanced molecular dynamics simulations to construct free energy profiles of complex transformations in nanoporous materials, R. Demuynck, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, V. Van Speybroeck, From molecular trajectories to reaction coordinates, Lorentz Center , Leiden, the Netherlands, Mon, 29/08/2016 to Fri, 02/09/2016

2015

Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights, L. Vanduyfhuys, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, A. Ghysels, T. Verstraelen, M. Waroquier, V. Van Speybroeck, EUROMAT2015, Warsaw, Poland, Sun, 20/09/2015 to Thu, 24/09/2015
Unraveling the breathing in Metal-Organic Frameworks: from force fields to thermodynamic insights, L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, S.M.J. Rogge, R. Demuynck, R. Schmid, M. Waroquier, V. Van Speybroeck, IAP PL3 meeting, Mons, Belgium, Thu, 05/02/2015

Posters

2017

Remarkable flexible behavior of UiO-66 linkers during the dehydration process and the influence of the created active sites on the reaction mechanisms, J. Hajek, K. De Wispelaere, R. Demuynck, B. Bueken, M. Waroquier, D. De Vos, V. Van Speybroeck, Euromof 2017, Delft, The Netherlands , Sun, 29/10/2017 to Wed, 01/11/2017
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
Benchmarking free energy methods for breathing in Metal-Organic Frameworks, R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck, MARVEL School on Variationally Enhanced Sampling 2017, Lugano, Switzerland, Tue, 14/02/2017 to Fri, 17/02/2017
The importance of unit cell fluctuations for free energy profiles of flexible crystals, S. Caroes, S.M.J. Rogge, R. Demuynck, L. Vanduyfhuys, V. Van Speybroeck, A. Ghysels, MolSim 2017, Amsterdam The Netherlands, Mon, 09/01/2017 to Fri, 20/01/2017

2016

Benchmarking free energy methods for breathing in Metal-Organic Frameworks, R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck, MOF2016 , Long Beach, CA, USA, Sun, 11/09/2016 to Thu, 15/09/2016

2015

Benchmarking free energy methods for breathing in Metal-Organic Frameworks, R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck, IAP Annual Meeting, Hasselt, Belgium, Fri, 11/09/2015
Benchmarking free energy methods for breathing in Metal-Organic Frameworks, R. Demuynck, L. Vanduyfhuys, A. Ghysels, S.M.J. Rogge, V. Van Speybroeck, Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, Berlin, Germany, Mon, 13/07/2015 to Thu, 23/07/2015
Modeling breathing of Mil-53: from force fields to thermodynamic insights, L. Vanduyfhuys, T. Verstraelen, A. Ghysels, S. Vandenbrande, R. Demuynck, S.M.J. Rogge, R. Schmid, G. Maurin, M. Waroquier, V. Van Speybroeck, Flexibility and disorder in Metal-Organic Frameworks, Paris, France, Wed, 03/06/2015 to Fri, 05/06/2015

Dissertations

(D2), Thermodynamics of adsorption in flexible frameworks with the aid of Monte Carlo simulations, R. Demuynck, Supervisor(s): Dr. ir. An Ghysels, Prof. Dr. ir. Veronique Van Speybroeck, 2014