Computational studies on cementitious materials have been an active area of research with the advent of techniques such as Molecular Dynamics and ab initio methods. Studies on the structure and properties of basic components of ordinary Portland cement aims at improving its tensile strength characteristics. This paper aims at obtaining the mechanical properties of two cement clinkers: Tri calcium aluminate (C₃A) responsible for the setting and hardening, and Dicalcium silicate (C₂S) responsible for the later strength development. Molecular Dynamic simulations are carried out on these and the stress-strain relationships of the clinkers are obtained under both uniaxial tensile and compressive loading. Consistent Valance Force Field (CVFF) is used for the study of C₃A and COMPASS forcefield for C₂S. Molecular Dynamic (MD) simulations are carried out using LAMMPS. The results obtained from this MD simulation studies will be helpful for evaluating the multi scale behavior- and for further engineering- the composite materials like concrete.

Keywords: Molecular dynamics, Cement clinkers, Elastic modulus, COMPASS, CVFF.