The research of Louis Vanduyfhuys aims at using molecular simulations to obtain a thermodynamic and kinetic characterization of physical and chemical processes in nanoporous materials. The main goal is not only to reproduce experimental results, but to understand the causal relations between molecular structure and macroscopic behavior and predict the behavior of new materials. As such, it fits in the “Model and Software Development” and “Nanoporous materials” research lines within the Center for Molecular Modeling. Such computational research further requires various ingredients, which are briefly summarized below and each of them hosts a variety of master thesis proposals.
First, computer simulations of molecular structures require a model for the intra- and intermolecular interactions at play at the atomic level. Such models can be ab initio (e.g. electronic density functional theory), can be force fields (parametrized expressions for the potential energy) or can even be hybrid models which combine the best aspects of both. Second, to make the bridge between microscopic simulations and macroscopic behavior, advanced thermodynamic models based on the concepts of statistical physics are being developed and implemented in new software packages. These can range from models to construct, transform and interpret free energy profiles from simulation data and extract observable properties, to the simulation protocols themselves that allow for efficient phase space sampling. Finally, all these methodologies are used to characterize new materials such as polymers, zeolites and metal-organic frameworks. As such, we do not only aim to understand and predict their behavior, but also to allow for application-oriented design of new materials.