Assessment of the reactivity and hydration of Portland cement clinker phases from atomistic simulation: A critical review

Over the last decade, atomistic simulations were increasingly employed to describe cementitious materials properties. As a complement to experimental measurements, they have improved our understanding of anhydrous and hydrated phases. This article reviews most of the principal investigations based on density functional theory, molecular dynamics, and related methods to assess the reactivity and hydration of Portland cement clinker phases at the nanoscale. Finally, the limitations of these methods are discussed, and alternative approaches and challenges are introduced.