Computational study identifies crucial factors determining mechanical strength of cement

A computational study by Emanuela Del Gado and collaborators, published in the journal Nature Communications, identifies crucial factors that determine the mechanical strength of cement. Using Monte Carlo and molecular dynamics simulations, the researchers explored gelation and densification of calcium–silicate–hydrate, which precipitates as nanoscale particles upon mixing of cement powder with water. These particles form a cohesive gel that acts as a spontaneously densifying glue. The simulations show that changes in the physicochemical environment determine the evolution of the effective interparticle interactions, leading to early gel formation and continuous densification. These observations explain how cement attains its unique strength and provide insight on the rational design of the mechanical properties of cement and related materials.

The crucial effect of early-stage gelation on the mechanical properties of cement hydrates
K. Ioannidou, M. Kanduc, L. Li, D. Frenkel, J. Dobnikar, and E. Del Gado, Nat. Commun. 7,12106 (2016)
Emanuela Del Gado’s webpage