Thermal conductivity, heat capacity and thermal expansion of ettringite and metaettringite: Effects of the relative humidity and temperature

T Honorio, CEMENT AND CONCRETE RESEARCH, 159, 106865 (2022).

DOI: 10.1016/j.cemconres.2022.106865

Thermal processes play a crucial role in the durability problems related to ettringite formation and the applications of ettringite for thermal energy storage. The complete characterization of the thermal response of ettringite requires the knowledge of how the thermoelastic properties of the materials evolve with the relative humidity and temperature. Here, molecular dynamics simulations are deployed to provide ettringite's thermoelastic properties, including the collapsing ettringite and metaettringite domains. The thermoelastic properties remain stable for RH ranging from 10 to 100 % at ambient temperature. The properties evolve linearly with the temperature in the range 278-328 K. Results from simulations show a good agreement with the experimental data available, building confidence in the use of molecular simulations to provide the property data in the conditions in which there is no experimental data available (as is the case of low RH conditions).

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