Abstract
The incorporation of Ordinary Portland cement with additional cementing materials is one of the most efficient methods to improve its microscopic properties. The aim of this work is to investigate the effect of metakaolin on Portland cement performance by using theoretical methods. 14 angstrom tobermorite was used as an alternative familiar molecular structure in representing Ordinary Portland cement. A constituting theoretical model has been constructed to describe the structure of Portland cement mixed with different ratios of metakaolin. This model was subjected to molecular dynamics simulations, and force field methodologies were employed to investigate the mechanical properties behavior. The results revealed an effective influence of metakaolin on the mechanical stiffness properties of Portland cement. The values of mechanical stiffness parameters (Bulk, Shear, and Young's Modulus) were increased by increasing the metakaolin concentration.