Computation of Elastic Properties of Portland Cement Using Molecular Dynamics

There is a growing interest in relating nanostructures to the macro properties of engineering materials such as composites and cement materials. Better understanding of structure and elastic properties of nanoparticles in concrete by modeling and experiment could lead to nanoengineered concrete with much better performance and energy efficiency. In this study, the molecular dynamics (MD) atomistic simulation technique was applied to study the elastic properties of major portland cement compounds (i.e., alite, belite, and aluminate). Applicability of three commonly used force fields: COMPASS, Universal force field (UFF), and Dreiding were evaluated in the MD simulation. The combination of different simulation cell sizes and force fields was investigated. MD simulation results of cement were comparable to the experimental data. The results could be used as nanoparticle properties for multiscale modeling of concrete, cementitious composites, and aggregate.