Thermal properties of tricalcium aluminate: Molecular dynamics simulation and experimental approach

The energy sector is making a noticeable effort to migrate towards renewable energy to tackle the global warming effect. At large scale, a concentrated solar plant (CSP) is one of the viable options with limitations of steady heat generation due to the uncertainty of sunlight. Thermal batteries can mitigate the trouble to a large extent. Recently, concrete (artificial rock glued by cement) has become a point of interest for the research community as a cheap, nontoxic option. In this paper, thermo-mechanical properties of tricalcium aluminate (C${}_3$A) have been studied for the first time in the framework of molecular dynamics along with modulated differential scanning calorimetry (MDSC) based experiments. The outcome suggests high-temperature stability of the material with reasonably higher heat capacity and thermal conductivity useful for potential application for thermal battery. Heat transport mechanism at the atomistic level has thoroughly been discussed.