Atomic-Level and Surface Structure of Calcium Silicate Hydrate Nanofoils

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Abstract

Deciphering the calcium silicate hydrate (C-S-H) surface is crucial for unraveling the mechanisms of cement hydration and property development. Experimental observations of C-S-H in cement systems suggest a surface termination which is fundamentally different from the silicate-terminated surface assumed in many atomistic level studies. Here, a new multiparameter approach to describing the (001) basal C-S-H surface is developed, which considers how the surface termination affects the overall properties (Ca/Si ratio, mean chain length, relative concentration of silanol and hydroxide groups). Contrary to current beliefs, it is concluded that the (001) C-S-H surface is dominantly calcium terminated. Finally, an adsorption mechanism for calcium and hydroxide ions is proposed, which is in agreement with the surface charge densities observed in previous studies.

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Casar, Z., Mohamed, A. K., Bowen, P., & Scrivener, K. (2023). Atomic-Level and Surface Structure of Calcium Silicate Hydrate Nanofoils. Journal of Physical Chemistry C, 127(37), 18652–18661. https://doi.org/10.1021/acs.jpcc.3c03350

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