Clinker, the residue formed by high-temperature burning of coal or similar materials, plays an important role in the composition of cement and contributes to the properties of cement in different ways. Our research provides a fundamental understanding of the relationship between the surface energy of cement phases (the phases in clinker) and their electronic structure using quantum mechanics-based simulations. Researchers use this knowledge to suggest strategies for modifying clinker materials to improve those materials and lower carbon dioxide emissions. The discoveries and validations made possible by CSHub models would have taken decades to achieve experimentally.

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