Molecular Modeling of Nanoscale Features of Cement Paste and their Correlation to Engineering Scale Mechanical Behavior

A profound knowledge of the materials features at nanoscale allows detailed molecular manipulation to improve specific characteristics and performances at macroscopic level. Atomistic computational modeling has shown to be an important tool in the understanding and developing of new materials with tailored properties. In particular,molecular modeling of cement paste has been used to predict properties and behaviors that cannot be easily understood experimentally at macro scale or with continuum theory. Among the advances that molecular modeling has enabled are the prediction of the mechanical properties and deformation mechanism of individual phases of cement paste, insights on kinetics of hydration and the effect of micro porosity; prediction of the effects of chemical composition and molecular phase distribution on the engineering behavior of cement paste. These studies combined with atomistic nano manipulation and the inclusion of nanomaterials can be used to potentially increased durability, lower production, lower repair costs, as well as to reduce the cement paste carbon footprint.