Sven Rogge

FWO postdoc (EA17)
+32 (0)9 264 65 75
​​​​​Tech Lane Ghent Science Park, Campus A
Technologiepark 903 (from January 1, 2019: Technologiepark 46)​, 9052 Zwijnaarde
Office n°030

Short presentation on the potential of metal-organic frameworks for the capture and storage of CO2 during the finals of the Vlaamse PhD Cup 2018.

My PhD research, situated in the field of molecular modeling, aims to computationally identify those metal-organic frameworks or MOFs – a recent class of nanoporous yet crystalline materials – which exhibit extraordinary chemical and mechanical properties. For instance, imagine a material that can shrink to half its size when applying a specific pressure (which can be used as a nanodamper or a nanospring), or a material that acts as a lock, only opening when it comes into contact with a certain key molecule (which can be used for separation of, e.g., greenhouse gases).

This research includes the derivation of a thermodynamically sound framework to derive these mechanical properties from a computational point of view, combined with a chemical/physical comprehension of how the different MOF constituents interact at a microscopic level to affect the material's global mechanical rigidity. Its final goal is to classify which molecular constituents deliver the best performance in key applications and are hence candidates to be experimentally synthesized and validated, and may form tomorrow's intelligent materials.

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]
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]
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66, C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck, ChemPhysChem, 19 (4), 420-429, 2018, IF: 2.947, 11/36 [Q2]
Thermodynamic insight into stimuli-responsive behavior of soft porous crystals, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck, Nature Communications, 9, 1, 204, 2018, IF: 12.353, 3/64 [Q1]
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach, A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck, Journal of Physical Chemistry C, 122, 5, 2734-2746, 2018, IF: 4.484, 54/285 [Q1]
Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck, Accounts of Chemical Research, 51 (1), 138-148, 2018, IF: 20.955, 6/171 [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]
Metal-organic and covalent organic frameworks as single-site catalysts, S.M.J. Rogge, A. Bavykina, J. Hajek, H. Garcia, A.I. Olivos-Suarez, A. Sepúlveda-Escribano, A. Vimont, G. Clet, P. Bazin, F. Kapteijn, M. Daturi, E.V. Ramos-Fernandez, F.X. Llabres i Xamena, V. Van Speybroeck, J. Gascon, Chemical Society Reviews, 46 (11), 3134-3184, 2017, IF: 40.182, 2/171 [Q1]

2016

Acidity constant (pKa) calculation of large solvated dye molecules: evaluation of two advanced molecular dynamics methods, T. De Meyer, B. Ensing, S.M.J. Rogge, K. De Clerck, E.J. Meijer, V. Van Speybroeck, ChemPhysChem, 17 (21), 3447–3459, 2016, IF: 3.075, 8/35 [Q1]
Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, Chemistry of Materials, 28 (16), 5721-5732, 2016, IF: 9.466, 15/275 [Q1]
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations, J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck, Journal of Physical Chemistry C, 120 (27), 14934-14947, 2016, IF: 4.536, 43/275 [Q1]

2015

A comparison of barostats for the mechanical characterization of metal-organic frameworks, S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, Journal of Chemical Theory and Computation (JCTC), 11 (12), 5583-5597, 2015, IF: 5.301, 5/35 [Q1]
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

2017

A Theoretical Toolbox for a Better Catalytic Understanding, M. Waroquier, K. De Wispelaere, J. Hajek, S.M.J. Rogge, J. Van der Mynsbrugge, V. Van Speybroeck, Wiley-VCH, ISBN 978-3-527-339, 2017

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

2016

Invited talk

Orthogonal band gap engineering of UiO-66 frameworks through active control of defects, K. Lejaeghere, A. De Vos, K. Hendrickx, S.M.J. Rogge, P. Van der Voort, V. Van Speybroeck, EMN Meeting 2016 on Active Matter, Las Vegas, NV, USA, Mon, 10/10/2016 to Fri, 14/10/2016

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

Thermodynamic Insight into Stimuli-Responsive Behavior of Soft Porous Crystals, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck, EuroMOF 2017, Delft, The Netherlands, Tue, 31/10/2017
A thermodynamic approach to accurately determine the flexibility and loss of crystallinity in metal-organic frameworks, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloníki, Greece, Thu, 21/09/2017
A thermodynamic characterization of mechanical, thermal and adsorption properties of flexible metal-organic frameworks, L. Vanduyfhuys, S.M.J. Rogge, J. Wieme, S. Vandenbrande, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations, J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck, EUROMAT 2017, Thessaloniki, Greece, Sun, 17/09/2017 to Fri, 22/09/2017
Thermodynamic approach to accurately determine pressure profiles for metal-organic frameworks to assess their flexibility and loss of crystallinity, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, Thermodynamics 2017, Edinburgh, UK, Wed, 06/09/2017
Exploring the mechanical and thermal properties of MOFs via force field molecular dynamics, J. Wieme, S.M.J. Rogge, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Research stay @ COSMO-EPFL, Lausanne, Switzerland, Tue, 07/02/2017

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
Unraveling the mechanical behaviour of MOFs: A thermodynamic exploration, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, DAMP, Montpellier, France, Mon, 18/07/2016
Orthogonal band gap engineering in Zr based MOFs, A. De Vos, K. Hendrickx, S.M.J. Rogge, K. Lejaeghere, V. Van Speybroeck, IAP-WP2 meeting, Zwijnaarde, Belgium, Fri, 17/06/2016
Metal-organic frameworks under pressure: A thermodynamic exploration, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, MolSim 2016: Understanding Molecular Simulations, Amsterdam, The Netherlands, Fri, 08/01/2016

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

2018

Nuclear quantum effects in metal-organic frameworks, A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck, Ab initio Modeling in Solid State Chemistry, Torino, Italy, Wed, 05/09/2018
Nuclear quantum effects in metal-organic frameworks, A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck, Path Integral Quantum Mechanics: From the Basics to the Latest Developments, Lausanne, Switzerland, Wed, 27/06/2018
Nuclear quantum effects in metal-organic frameworks, A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck, Solvay New Horizons Lectures in Chemistry, Zwijnaarde, Belgium, Fri, 01/06/2018
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66, C. Caratelli, J. Hajek, S.M.J. Rogge, S. Vandenbrande, E.J. Meijer, M. Waroquier, V. Van Speybroeck, NCCC XIX, Noordwijkerhout,The Netherlands, Mon, 05/03/2018 to Wed, 07/03/2018
Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach, A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, S.M.J. Rogge, J. Wieme, P. Van der Voort, H. Vrielinck, V. Van Speybroeck, MolSim 2018, Amsterdam, The Netherlands, Thu, 11/01/2018
On the importance of NQEs in modelling the structural properties and thermal expansion of MOF-5, A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck, MolSim 2018, Amsterdam, The Netherlands, Thu, 11/01/2018

2017

Elucidating the Vibrational Fingerprint of the Flexible Metal-Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach, A.E.J. Hoffman, L. Vanduyfhuys, I. Nevjestic, J. Wieme, S.M.J. Rogge, H. Depauw, P. Van der Voort, H. Vrielinck, V. Van Speybroeck, EUROMOF 2017, Delft, The Netherlands, Mon, 30/10/2017
Assessing the flexibility and loss of crystallinity in metal-organic frameworks from a thermodynamic point of view, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck, EUROMOF 2017, Delft, The Netherlands, Mon, 30/10/2017
On the importance of nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5, A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck, EUROMOF 2017, Delft, The Netherlands, Mon, 30/10/2017
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

A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, CA, USA, Mon, 12/09/2016
Exploring the Flexibility of MIL-47(V)-Type Materials Using Force Field Molecular Dynamics Simulations, J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck, MOF-2016: 5th International Conference on Metal-Organic Frameworks & Open Framework Compounds, Long Beach, CA, USA, Mon, 12/09/2016
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
A thermodynamic approach to accurately determine pressure profiles for MOFs to assess their flexibility and loss of crystallinity, S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck, Theory and Applications of Computational Chemistry 2016, Seattle, WA, USA, Wed, 31/08/2016
Investigating the heat capacity of metal-organic frameworks via path integral molecular dynamics simulations, J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, S. Vandenbrande, V. Van Speybroeck, CECAM/Psi-k school on Path Integral Quantum Mechanics: Theory, Simulation and Application, Lausanne, Switzerland, Mon, 13/06/2016 to Fri, 17/06/2016
Advanced molecular simulations to accurately characterize metal-organic frameworks, J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, V. Van Speybroeck, MolSim, Amsterdam, Netherlands, Mon, 04/01/2016 to Fri, 15/01/2016

2015

Advanced molecular simulations to accurately characterize metal-organic frameworks, J. Wieme, L. Vanduyfhuys, K. Lejaeghere, S.M.J. Rogge, M. Waroquier, 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, IAP Annual Meeting, Hasselt, Belgium, Fri, 11/09/2015
Advanced molecular simulations to accurately characterize metal-organic frameworks, J. Wieme, L. Vanduyfhuys, K. Lejaeghere, 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
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
A comparison of barostats for the mechanical characterisation of MOFs, S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, M. Waroquier, G. Maurin, 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
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks, S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck, MolSim 2015: Understanding Molecular Simulations, Amsterdam, The Netherlands, Mon, 05/01/2015 to Fri, 16/01/2015

2014

On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks, S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck, International Symposium on Extended Molecular Dynamics and Enhanced Sampling: Nose Dynamics 30 Years (NOSE30), Tokyo, Japan, Mon, 10/11/2014 to Tue, 11/11/2014
On the comparison of different barostat implementations for the prediction of the breathing behavior in MIL-53 frameworks, S.M.J. Rogge, L. Vanduyfhuys, T. Verstraelen, G. Maurin, V. Van Speybroeck, Workshop on Force Fields: From Atoms to Materials, Jülich, Germany, Mon, 03/11/2014 to Wed, 05/11/2014

Dissertations

(D1), Derivation and application of a reliable procedure to computationally model the mechanical stability of rigid and flexible metal-organic frameworks, S.M.J. Rogge, Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Toon Verstraelen, 25/05/2018
(D2), Derivation and implementation of equations of motion for isothermal and isobaric Molecular Dynamics simulations, S.M.J. Rogge, Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. ir. Toon Verstraelen, 2014