Monocarboluminate: Sorption dependence of thermal, elastic, and transport properties.

Monocarboaluminate is the major phase in calcium aluminate cements and is the main AFm phase in modern cement that incorporates limestone additions, including limestone calcined clay cement. This study reports thermal, elastic, and transport properties of monocarboaluminate obtained from molecular simulations. Properties and structural features are computed as a function of the relative humidity (RH) and water content. Full elastic, thermal expansion and thermal conductivity tensors are provided. Quantum‐corrected estimates are provided for the heat capacity and thermal conductivity. Self‐diffusion of interlayer species is also quantified, accounting for the subdiffusive regime. This work contributes to completing property data for critical phases in cement systems. [ABSTRACT FROM AUTHOR]