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.
Related Research Briefs
- Modeling C3S Impurities Using Cluster Expansion (March 2014)
- Clinker Grindability - Microstructure Matters (April 2013)
- Quantum Clinker Engineering (October 2012)
- Crystallinity of Cement Clinkers: Application of Rietveld Refinement (April 2012)
- ReaxFF Hydration of Clinker Surfaces (July 2011)
- Clinker Grinding at Breaking Point (May 2011)
- What’s in Your Concrete? (Part 2) (April 2011)
- Clinker: When Impurities Matter (March 2011)
- What’s in Your Concrete? (Part 1) (February 2011)
- The Hidden Forces of Setting (November 2010)
- Wilson, W; Krakowiak, KJ; Ulm, FJ, Simultaneous assessment of phase chemistry, phase abundance and bulk chemistry with statistical electron probe micro-analyses: Application to cement clinkers, Cement and Concrete Research, Volume 55, Pages 35-48, 2014
- VanVliet K., Pellenq R.J.-M., Buehler M., Grossmann J., Jennings H., Ulm F.J., Yip S., Set in Stone: Transforming Concrete into a Sustainable Infrastructure Material, review paper, Material Research Bulletin, Volume: 47, Issue: 4, Pages 395-402, 2012.
- Jennings H.M., Bullard J.W., Cement and Concrete Research, From Electrons to Infrastructure: Engineering Concrete from the Bottom Up, Volume: 41, Issue: 7 Special Issue: SI Pages 727-735, 2011.
- Manzano H., Durgun E., Abdolhosseine Qomi M.J., Grossmann J., Pellenq R. J.-M., Impact of Chemical Impurities on the Crystalline Cement Clinker Phases Determined by Atomistic Simulations, Crystal and Growth Design, Volume 11, Pages 2964−2972, 2011.