Steven Vandenbrande successfully defended his PhD on May 8th, 2019. His dissertation entitled 'Understanding Noncovalent Interactions in Force Fields through Quantum Mechanics: Application to Gas Adsorption in Metal-Organic Frameworks', was supervised by Prof. Dr. ir. Veronique Van Speybroeck and Prof. Dr. ir. Toon Verstraelen.
A summary of his research is provided below:
Simulations at the atomic scale require an accurate description of interactions between atoms. An important consideration when modeling these interactions, is the computational burden of the model. Even when using the most powerful computers, an exact solution of the relevant equations is out of reach for nearly all systems of interest. The main methodological advancement proposed in this dissertation is therefore a novel model for interacting atoms, seeking a balance between accuracy on the one hand and computational tractability on the other. By first decomposing the total interaction energy into meaningful components, the model is built on a solid physical foundation. A second unique feature is the limited amount of empirically fitted parameters, which ensures robustness and reliability. The proposed model was used to study the adsorption of gas molecules in metal-organic frameworks. These materials offer promise for applications such as carbon capture and sequestration. Simulations employing the earlier developed model enabled to gain insight into such processes, in this way contributing to the further development of metal-organic frameworks.
Congratulations, dr. Vandenbrande!