Is there a future for 43 Ca nuclear magnetic resonance in cement science? †

Casar, Ziga; Tisi, Davide; Page, Samuel J.; Greenwell, H. Chris; Zunino, Franco

Abstract

Calcium and silicon are critical components of cement. While 29Si nuclear magnetic resonance (NMR) is widely used in cement science, 43Ca NMR has received comparatively less attention given the experimental challenges associated with it. To investigate the potential of 43Ca NMR in cement research, a density functional theory study was carried out. The study focused on distinct calcium sites within the calcium silicate hydrate (C–S–H) structure. Four unique calcium sites were identified, each predicted to display distinct 43Ca chemical shifts due to differences in their local environments. These findings were used to generate theoretical 43Ca NMR spectra for C–S–H. Furthermore, theoretical 43Ca NMR spectra for the hydration reaction of triclinic tricalcium silicate were developed, illustrating the potential of 43Ca NMR for tracking the hydration process in multiphase systems.

Citation

Casar, Z., Tisi, D., Page, S. J., Greenwell, H. C., & Zunino, F. (2025). Is there a future for 43 Ca nuclear magnetic resonance in cement science? †. Physical Chemistry Chemical Physics, 27, 9159-9168. https://doi.org/10.1039/d5cp00491h

• Journal Article Type: Article
• Acceptance Date: Apr 9, 2025
• Online Publication Date: Apr 9, 2025
• Publication Date: 2025
• Deposit Date: May 20, 2025
• Publicly Available Date: May 20, 2025
• Journal: Physical Chemistry Chemical Physics
• Print ISSN: 1463-9076
• Electronic ISSN: 1463-9084
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 27
• Pages: 9159-9168
• DOI: https://doi.org/10.1039/d5cp00491h
• Public URL: https://durham-repository.worktribe.com/output/3795735