Atomistic modeling of early hydration of C3S

KMS Uddin and B Middendorf, COMPUTATIONAL MODELLING OF CONCRETE STRUCTURES. EURO-C 2018, 103-107 (2018).

Hydration mechanism, especially early hydration of cement clinkers at atomistic scale are not fully understood yet due to limitations of experimental techniques. Within the last decade computational methods have been expanded to the description of cementitious materials. Reactive force field ReaxFF has shown great potential and allowed to study the hydration mechanism at atomistic scale. In this work we use ReaxFF coupled with metadynamics to understand the early hydration of C3S as well as insight the dissolution pathways of calcium from different surfaces of C3S at different temperature (RT and 50 degrees C). We explain the reactivity of (100) surface is higher compare to the (001) surfaces of C3S from calculated free energy surfaces as a function of selected collective variable (distance). In addition, we show the reaction path for the dimerization of silicate in pore solution at different temperature.

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