Precipitation of calcium-alumino-silicate-hydrate gels: The role of the internal stress

C Zhao and W Zhou and Q Zhou and Y Zhang and H Liu and G Sant and XH Liu and LJ Guo and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 153 (2020).

DOI: 10.1063/5.0010476

Concrete gains its strength from the precipitation of a calcium-alumino- silicate-hydrate (C-A-S-H) colloidal gel, which acts as its binding phase. However, despite concrete's ubiquity in the building environment, the atomic-scale mechanism of C-A-S-H precipitation is still unclear. Here, we use reactive molecular dynamics simulations to model the early- age precipitation of a C-A-S-H gel. We find that, upon gelation, silicate and aluminate precursors condensate and polymerize to form an aluminosilicate gel network. Notably, we demonstrate that the gelation reaction is driven by the existence of a mismatch of atomic-level internal stress between Si and Al polytopes, which are initially experiencing some local tension and compression, respectively. The polymerization of Si and Al polytopes enables the release of these competitive stresses.

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