Journal
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
Volume 8, Issue 7, Pages 2622-2631Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acssuschemeng.9b04862
Keywords
atomic structure; calcium alumino-silicate hydrate; DFT calculations; green cement; interfacial bonding; mechanical properties
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Funding
- National Key R&D Program of China [2018YFC0705401]
- National Natural Science Foundation of China [51438003, 51578143]
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Calcium aluminosilicate hydrate has attracted significant interests, because of its low carbon footprint, while basic questions persist concerning its molecular-level properties. In this work, the material chemistry of C-A-S-H is systematically investigated, and its microstructure at atomic scale is reexamined based on first-principles modeling and simulation. We find that the cross-link between interlayers is crucial for mechanical strengths, which is responsible for similar to 36.2% enhancement of the bulk modulus and similar to 10.0% of shear modulus. Anomalous C-A-S-H exhibits zeolitic features with interatomic Al-O-Si bonding. With the reversible structural transformation and other physical incentives, C-A-S-H can be categorized into soft porous crystals. Aluminum substitution induces interfacial strengthening in calcium silicate hydrates by raising tensile and compressive strength by, similar to 76.1 and similar to 16.9%, respectively. Uncovering these reinforcement mechanisms, including the interlayer strengthening, provides theoretical underpinnings for future design for green cement with ultrahigh performance.
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