Reactivity of Different Crystalline Surfaces of C3S During Early Hydration by the Atomistic Approach.

ABSTRACT: Early hydration of tricalcium silicate (C3S) has received great attention over the years due to the increased use of composite cement with a reduced number of clinker phases, especially the addition of what should be very reactive C3S to guarantee early strength. Although many mechanisms have been proposed, the dissolution of polygonal C3S at the material interface is not yet fully understood. Over the last decade, computational methods have been developed to describe the reaction in the cementitious system. This paper proposes an atomistic insight into the early hydration and the dissolution mechanism of calcium from different crystalline planes of C3S using reactive force field (ReaxFF) combined with metadynamics (metaD). The reactivity and thermodynamic stability of different crystal pl

SUBMITTER: Salah Uddin KM 

PROVIDER: S-EPMC6539094 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature