The goal of this paper is to describe the mechanical properties of the cement clinker phases such as C3S, C2S, C3A and C4AF by conducting Molecular Dynamics (MD) simulations. In general MD simulations are conducted to study the time-dependent behavior of molecular systems according to Newton’s laws of motion. It is essential to study the mechanical behaviour of clinker phases of cement to improve the performance of concrete in the presence of supplementary cementitious materials. MD results show that the calculated elastic modulus for the C3S, C2S, C3A & C4AF by using Forcite, a molecular mechanics tool, with COMPASS and DREIDING force-fields. During simulations, convergence criteria of all the systems are assured by adopting appropriate geometry and energy optimization or stabilization of the respective systems. The corresponding Poisson's ratio are evaluated from the results. It is concluded from the MD studies that the high elastic modulus systems are more stable upon stress due to orderly arranged motions during rearrangement of molecules. Further, conclusions drawn are supported with directions for future study towards the development of models and simulations to enhance the understanding of the inclusion of supplementary cementitious materials in the clinker phases.

Keywords: Molecular dynamics, Cement clinkers, C3S, C2S, C3A & C4AF.