Molecular dynamics investigation of the effect of interlayer cavities of the structure of calcium silicate hydrate at the atomistic scale

Summary

Calcium silicate hydrate (CSH) gel, as the most important component of hydration products, has the most significant effect on the properties of hardened cement paste. One of the most critical factors affecting the mechanical properties of CSH is the interlayer cavities in the gel. In this study, the effect of these cavities on Young's modulus of CSH has been investigated. For this purpose, first, the atomic structure of CSH is created, and then interlayer cavities with different dimensions are created inside the structure. For modelling, first, a super cell with dimensions of 3 × 6 × 1 times the unit cell of Tobermorite is prepared, and then each of these layers are placed on both sides of the new cell, and a space is created between these two layers. This distance is basically the cavity between the layers.