From Minerals to Cement: Atomistic Simulations Across Geochemistry, Glass Science, and Sustainable Materials

Atomistic simulations have become a powerful tool to bridge length scales, connect experiments with theory, and provide microscopic insight into complex materials. In this seminar, I will discuss how computational modeling can be used to understand the structure and transformation of disordered mineral systems, with a particular focus on the conversion of kaolinite into metakaolin, one of the most important supplementary cementitious materials for low-carbon cement production.   Starting from crystalline kaolinite, we have developed atomistic models of metakaolin by different protocols, and validated them through extensive comparison with experiments, including X-ray diffraction, pair distribution functions, and solid-state NMR spectroscopy. This transformation represents an interesting scientific challenge at the intersection of mineral science, glass science, geochemistry, and materials engineering, involving the loss of long-range order significant changes in local structural motifs. The seminar will discuss not only the resulting structural models, but also the methodological aspects of comparing simulations and experiments in highly disordered materials, highlighting both the opportunities and limitations of current approaches.   Beyond metakaolin, I will briefly present how similar atomistic methodologies are being applied to emerging calcium carbonate-based cement technologies, where mineralization processes offer new routes towards reducing CO₂ emissions in the construction sector.   Throughout the seminar, atomistic simulation will serve as the common thread connecting these seemingly diverse topics. The discussion will emphasize how computational methods can be used not only to interpret experimental observations, but also to guide the design of new sustainable materials and to build bridges between disciplines that have traditionally evolved separately.