Sander Vandenhaute
Graduate student, Ghent University

I am a graduate student at the Center for Molecular Modeling; I am supervised by Prof. Veronique Van Speybroeck. My research interests are largely situated at the intersection of computational materials science and machine learning. Specifically, I am developing computational methods for framework materials; my goal is to drastically increase the accessible simulation size in order to bridge the gap with experiment. This includes:

  • all-atom simulations using classical force fields: we recently broke the million-atom barrier in molecular dynamics (MD) simulations of these materials using OpenMM, and discovered a new transition mechanism for winerack-type soft porous crystals (SPCs);

  • dimensionality reduction techniques and coarse-grained interaction potentials (see slides from a recent talk);

  • the development and application of neural network potentials

Recent Work

(talk) Systematic Coarse-Graining in Metal-Organic Frameworks, 2021, EuroMAT 2021
Sander Vandenhaute , Sven M. J. Rogge , Veronique Van Speybroeck
Large-Scale Molecular Dynamics Simulations Reveal New Insights Into the Phase Transition Mechanisms in MIL-53(Al), 2021, Frontiers in Chemistry
Sander Vandenhaute , Sven M. J. Rogge , Veronique Van Speybroeck
Towards modeling spatiotemporal processes in metal-organic frameworks, 2021, Trends in Chemistry
Veronique Van Speybroeck , Sander Vandenhaute , Alexander E. J. Hoffman , Sven M. J. Rogge