Projects
Advanced Molecular Dynamics simulations for a full characterization of mechanical properties of metal-organic frameworks Ghent University
Metal-organic frameworks (MOFs) are suitable for a multitude of applications, such as gas storage and separation. Some MOFs may undergo structural deformations. In this project, a framework for Molecular Dynamics simulations of MOFs under an external anisotropic stress will be set up and implemented, enabling the computational screening and guided design of MOFs with exceptional mechanical properties.
Micro-macro accelerated Markov chain Monte Carlo methods with applications in molecular dynamics and data assimilation KU Leuven
Computational science has emerged as a ‘third pillar of science’, complementing theory and experiments in disciplines. This evolution is not only due to increased computing power, but also to mathematical advances that led to more efficient computational algorithms. This proposal connects two remaining challenges concerning the modeling and simulation of systems of interacting particles. First, many interacting particle systems exhibit ...
Groundbreaking models for spectroscopy and charge transport in molecular dynamics simulations Ghent University
Molecular dynamics is an exceptional simulation tool that connects fundamental physics with more applied research. It is the workhorse in our collaborations with experimental researchers to enrich their findings with computational predictions and insights. Such simulations rely on an interatomic force model, which is always a trade-off between computational efficiency, accuracy, and the ability to describe all relevant physics. Recently, we ...
Molecular Dynamics Modelling of Lubricants at Ultra-High Pressures with Force Fields derived Ab Initio Ghent University
Lubricated gears and bearings operate under the Thermo-Elastohydrodynamic lubrication (TEHL) regime, characterized by, an extremely thin liquid oil film of 50nm-1μm thickness, separating the solid surfaces. In this film, the hydrodynamic pressure may rise up to 4GPa, whereas shear rates may easily exceed 109s-1 and temperatures rise up to 250°C. Under these extreme conditions, the lubricant properties strongly diverge from those at ...
Molecular dynamics simulation of interfacial interaction between carbon filler and matrix in composites KU Leuven
Exploring the endosomal transport dynamics of Telencephalin in neuronal dendrites: towards understanding the molecular cell biology of spine morphogenesis. KU Leuven
Unraveling molecular processes and cellular dynamics at the transition from cell proliferation to cell expansion during leaf development in Arabidopsis thaliana Ghent University
Recently, we identified the transition from cell proliferation to cell expansion as a key developmental time point in leaf organ size assessment. In this project, we will perform a high-resolution transcriptome analysis of leaf sections, we will examine the dynamics of cell division and cell expansion, and we will develop a marker that allows us to analyze cell expansion during cell cycle progression.