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

Zhao, Cheng; Zhou, Wei; Zhou, Qi; Zhang, Yao; Liu, Han; Sant, Gaurav; Liu, Xinghong; Guo, Lijie; Bauchy, Mathieu

doi:10.1063/5.0010476

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

Journal Article · Wed Jul 01 00:00:00 EDT 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0010476· OSTI ID:1635560

Zhao, Cheng; Zhou, Wei; Zhou, Qi; Zhang, Yao;

; Sant, Gaurav; Liu, Xinghong; Guo, Lijie;

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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Sponsoring Organization:: USDOE

Grant/Contract Number:: NE18-15020

OSTI ID:: 1635560

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Vol. 153 Journal Issue: 1; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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