Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 153, Issue 1, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/5.0010476
Keywords
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Funding
- National Key Research and Development Program of China [2016YFC0401907]
- National Natural Science Foundation of China [51879206]
- International Graduate Student Exchange Program of Wuhan University
- China Scholarship Council [201906270098]
- National Science Foundation [1562066, 1922167]
- Department of Energy's Nuclear Energy University Program
- DOE-NEUP [DE-NE18-15020]
- International Cooperation on Scientific and Technological Innovation Programs of BGRIMM [2017YFE0107000]
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [1922167] Funding Source: National Science Foundation
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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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