A molecular dynamics and microporomechanics study on the mechanical properties of major constituents of hydrated cement

Cement paste is the matrix material for concrete and cement based composites. This paper presents a molecular dynamics (MD) method for estimating mechanical properties of hydrated cement major constituents: calcium–silicate–hydrate (C–S–H) structurally related tobermorite 14 Å and jennite, and calcium hydroxide (CH). Microporomechanics technique is used to calculate properties of two types of C–S–H, namely, low density (LD) and high density (HD) C–S–H gels. Simulation results reported by the authors were compared with existing computational and experimental values. This research is intended to give a general step to study the complicated cement hydrated products from a multiscale view.