The Influence of Water Molecule Rotation in Free Interlayer Space on Internal Energy of Tobermorite Crystal Lattice

The paper focuses on the influence of the water molecule rotation in a free interlayer space on the internal energy in tobermorite supercells. According to the molecular dynamics simulation, there are two types of insertion reactions of water molecule in a free interlayer space, which depend on the structure of tobermorite supercells studied in this paper. In the first type, the water molecule orientation does not induce a significant increase in the stability of supercell compositions. The second type is characterized by a significant hydration effect on the stability of these compositions, and the water molecule orientation in the free interlayer space strongly affects the supercell stability.