Louis Vanduyfhuys

PhD-FWO Fellow (EA17)
+32 (0)9 264 65 60
Technologiepark 903, 9052 Zwijnaarde
Office n°028

My research can be summarized in the following figure:

Methodology:

  • Force field development
  • I develop accurate force fields that mimic the quantum mechanical behaviour of the system. This is achieved by fitting force fields to reproduce the ab initio geometry and Hessian in equilibrium. The research resulted in a program (QuickFF) to quickly derive accurate force fields from ab initio input.

  • Advanced Molecular Dynamics and Monte Carlo techniques
  • The force fields are then used in Molecular Dynamics (MD) and Monte Carlo (MC) simulations to generate trajectories that efficiently sample the phase space of the system. Depending on the molecular properties we are interested in, more advance ensembles and techniques are required.

  • Thermodynamics and Statistical Physics
  • Once we dispose of trajectories that efficiently sample the phase space, we can use them to compute several thermodynamic properties such as thermal energy, entropy, heat capacity, equilibrium volume, ... Calculating the entropy is not straightforward and requires advanced MD techniques such as thermodynamic integration, free energy perturbation, metadynamics, ... I also develop (semi-)analytical models that can easily transform the computed input data between different ensembles. As such, we are able to constraint the system to satisfy realistic experimental conditions.

Applications:

Most of my research is applied to Metal-Organic Frameworks (MOFs), which are a relatively recent class of hybrid materials consisting of inorganic metal clusters connected to each other by means of organic linkers. This results in periodic frameworks (crystals) with pores of several nanometers (nanoporous). MOFs have some very attractive applications such as detection, separation and detection of gasses, catalysis of chemical reactions, nanosprings and nano shock absorbers, drug delivery system, ... . Furthermore, some of these MOFs are very flexible and can expand or shrink under influence of external stimuli such as mechanical pressure, temperature, adsorption of guest molecules, ... this phenomenon is called breathing. To describe this breathing on a large scale, one requires accurate force fields to generate the microscopic data and one also requires thermodynamic models to impose realistic working conditions.

A1 publications

Submitted / In revision / In press

A comparison of barostats for the mechanical characterisation 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), Submitted, 2015, IF:5.498, 5/34 [Q1]
Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction, T. Bogaerts, L. Vanduyfhuys, D.E.P. Vanpoucke, J. Wieme, M. Waroquier, P. Van der Voort, V. Van Speybroeck, CrystEngComm, In revision, 2015, IF:4.034, 2/23 [Q1]

Published online

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, Published online, 2015, IF: 1.133, 110/139 [Q4]

2015

QuickFF: A program for a quick and easy derivation of force fields for Metal-Organic Frameworks from ab initio input, L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck, Journal of Computational Chemistry, 36, 13, 1015–1027, 2015, IF: 3.589, 36/157 [Q1]

2014

Metal-organic frameworks as potential shock absorbers: the case of the highly flexible MIL-53(Al), P.G. Yot, Z. Boudene, J. Macia, D. Granier, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, T. Devic, C. Serre, G. Ferey, N. Stock, G. Maurin, Chemical Communications, 50, 9462-9464, 2014, IF: 6.834, 20/157 [Q1]

2013

On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53, A. Ghysels, L. Vanduyfhuys, M. Vandichel, M. Waroquier, V. Van Speybroeck, B. Smit, Journal of Physical Chemistry C, 117, 11540-11554, 2013, IF: 4.835, 29/251 [Q1]

2012

Analysis of the basis set superposition error in molecular dynamics of hydrogen-bonded liquids: application to methanol, M. Van Houteghem, T. Verstraelen, A. Ghysels, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Journal of Chemical Physics, 137 (10), 104506, 2012, IF: 3.164, 8/34 [Q1]
Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al), L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, Journal of Chemical Theory and Computation (JCTC), 8 (9), 3217-3231, 2012, IF: 5.309, 3/34 [Q1]

A2 publications

P1 publications

Invited talks

2015

DFT and experiment: a match made in heaven or in hell?, K. Lejaeghere, L. Vanduyfhuys, V. Van Speybroeck, S. Cottenier, Abidev2015, Liège, Belgium, Tue, 28/04/2015 to Thu, 30/04/2015

Talks

2015

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
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

2014

Modeling Electrostatic Penetration Effects with Atoms in Molecules, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, Symposium on Molecular Electrostatic Potentials, Brussels, Belgium, Wed, 22/10/2014
An efficient protocol to derive reliable additive nonbonding force fields, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, WATOC 2014 Satellite Meeting on Large Condensed and Biological Systems, Concepción, Chili, Mon, 13/10/2014 to Tue, 14/10/2014
QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal-Organic Frameworks from Ab Initio Input, L. Vanduyfhuys, T. Verstraelen, S. Vandenbrande, M. Waroquier, V. Van Speybroeck, Telluride Workshop on Many-Body Interactions: From Quantum Mechanics to Force Fields, Telluride, Colorado, United States, Sun, 15/06/2014 to Thu, 19/06/2014
COK-18, A chain-like POSiSil, S. Smet, S. Vandenbrande, P. Verlooy, L. Joos, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, J.A. Martens, Annual IAP - WP2 Meeting (P7/05), Gent, Belgium, Wed, 05/02/2014

2013

A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials, L. Vanduyfhuys, T. Verstraelen, D.E.P. Vanpoucke, M. Waroquier, V. Van Speybroeck, MACADEMIA Annual Meeting, Brussels, Belgium, Mon, 10/06/2013 to Tue, 11/06/2013
Derivation of generic force field terms & Applications to describe thermodynamics of nanoporous materials, L. Vanduyfhuys, A. Ghysels, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, IAP P7/05 Platform 3 meeting, Namur, Belgium, Thu, 10/01/2013

2012

Valence Force Fields for Microporous Materials, T. Verstraelen, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, ICTAC-14, Vlissingen, The Netherlands, p. 114-115, Tue, 26/06/2012 to Sat, 30/06/2012

2010

Development of reliable force fields for metal-organic frameworks, L. Vanduyfhuys, IAP-WP3 meeting, Leuven, Belgium, Thu, 16/09/2010

Posters

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
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
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
Complete non-bonding force field derived from monomer electron densities, S. Vandenbrande, T. Verstraelen, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck, Workshop on Force Fields: From Atoms to Materials, Jülich, Germany, Mon, 03/11/2014 to Wed, 05/11/2014
QuickFF: Toward a generally applicable methodology to quickly derive accurate force fields for Metal Organic Frameworks from ab initio input, L. Vanduyfhuys, S. Vandenbrande, T. Verstraelen, R. Schmid, M. Waroquier, V. Van Speybroeck, Workshop on Force Fields: From Atoms to Materials, Jülich, Germany, Mon, 03/11/2014 to Wed, 05/11/2014
Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil, S. Vandenbrande, P. Verlooy, S. Smet, L. Joos, L. Vanduyfhuys, T. Verstraelen, J.A. Martens, V. Van Speybroeck, Meeting of the Dutch Zeolite Association: on Hybrids and zeolites, Ghent, Belgium, Tue, 07/10/2014
An efficient protocol to derive reliable additive nonbonding force fields, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, WATOC 2014, Santiago de Chile, Chile, Sun, 05/10/2014 to Fri, 10/10/2014
QuickFF: Toward a Generally Applicable Methodology to Quickly Derive Accurate Force Fields for Metal Organic Frameworks from ab Initio Input , L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, MOF2014, Kobe, Japan, Sun, 28/09/2014 to Wed, 01/10/2014
An efficient protocol to derive reliable additive nonbonding force fields, T. Verstraelen, S. Vandenbrande, L. Vanduyfhuys, V. Van Speybroeck, Annual IAP Meeting (P7/05), Louvain-La-Neuve, Belgium, Fri, 19/09/2014
Ab initio simulation of the IR spectrum of COK-18, a chain-like POSiSil, S. Vandenbrande, P. Verlooy, S. Smet, L. Joos, L. Vanduyfhuys, T. Verstraelen, J.A. Martens, V. Van Speybroeck, Annual IAP Meeting (P7/05), Louvain-La-Neuve, Belgium, Fri, 19/09/2014

2013

QuickFF: a generally applicable methodology to quickly derive accurate force fields from ab initio input, L. Vanduyfhuys, T. Verstraelen, S. Vandenbrande, M. Waroquier, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013
A force field investigation of the influence of the metal on the breathing behaviour of MIL-53 type materials, L. Vanduyfhuys, T. Verstraelen, D.E.P. Vanpoucke, M. Waroquier, V. Van Speybroeck, Annual IAP Meeting, Ghent, Belgium, Wed, 18/09/2013

2012

Ab initio parametrised force field for the flexible Metal-Organic Framework MIL-53(Al), L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, MOF2012, Edinburgh, United Kingdom, Sun, 16/09/2012 to Wed, 19/09/2012
Empty host breathing profiles of MIL-53 type frameworks with various cations at the nodal points, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, A. Ghysels, M. Waroquier, V. Van Speybroeck, MOF2012, Edinburgh UK, Sun, 16/09/2012 to Wed, 19/09/2012
Ab initio parametrized force field for the metal-organic framework MIL-53(Al) to study its framework flexibility, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, ICTAC-14, Vlissingen, The Netherlands, Tue, 26/06/2012 to Sat, 30/06/2012
Using density functional theory for estimating force field parameters, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, M. Waroquier, V. Van Speybroeck, DFTM2012, Ghent University, Het Pand, Ghent, Belgium, Sun, 01/04/2012 to Fri, 06/04/2012

2010

Developement of reliable force fields for molecular simulations of metal-organic frameworks, L. Vanduyfhuys, FirW PhD symposium 2010, Ghent Univeristy, Faculty of Engineering, Ghent, Belgium, Wed, 01/12/2010
Diffusion and adsorption of aromatic guests in MOFs studied by ab initio and force field simulations including lattice dynamics, L. Vanduyfhuys, T. Verstraelen, M. Vandichel, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck, MOF2010 conference, Marseille, France, Sun, 05/09/2010 to Wed, 08/09/2010

Dissertations

(D2), Ontwikkeling van betrouwbare krachtvelden voor moleculaire simulaties van metaal-organische roosters, L. Vanduyfhuys, Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck, Prof. Dr. Michel Waroquier, 2010