From kidney stones to new materials

These VUB chemists – in particular the ALGC research group (with Professor Frank De Proft from the Chemical Theory group and Professor Frederik Tielens from the Materials Modelling Group) – are among the most intensive users of supercomputing infrastructure at the university. In 2024, chemistry accounted for no less than 39.4% of all CPU hours on Hydra, the previous generation Tier2 supercomputer. The impact of this is clearly reflected in the scientific output: over the past five years, 134 peer-reviewed publications have relied on Hydra’s computing power, 55 of which came from researchers within ALGC. This means chemistry represents 41% of all VUB publications based on supercomputer calculations.

With the arrival of the new Tier1 supercomputer – offering a significant leap in computing power and efficiency – the research group is set to expand its work even further. Supercomputers are essential for nearly all ongoing projects. Complex simulations, atomistic models ranging from molecules to advanced materials, and large-scale calculations, including AI applications, are simply not possible without this infrastructure. Until now, researchers mainly used Hydra for day-to-day calculations. For larger-scale projects, they relied on Hortense, the previous Tier1 supercomputer managed by Ghent University. The new Tier1 will take on that role with even greater capacity and stability.

The research areas in which VUB chemists will be using the new supercomputer over the coming years are of significant societal relevance. For instance, they study biomineralisation processes, including the formation of kidney stones. These are essentially crystals that form within the human body and can lead to serious health problems. By modelling the crystal growth process at the atomic level, the researchers hope to develop new strategies to prevent or slow down kidney stone formation.

The research group is also working with industrial partners on the development of safer battery materials, with a particular focus on NMC cathodes. These offer higher energy density than conventional alternatives. On the theoretical front, the group continues to innovate as well: through Conceptual Density Functional Theory (CDFT), they refine methods to predict chemical properties without needing to calculate every interaction in detail, making the research significantly more efficient.

The new Tier1 supercomputer will enable VUB chemists to work faster, more accurately and on a larger scale, accelerating both fundamental insights and applications in health, energy and materials science.