Uniaxial tensile study of calcium aluminosilicate hydrate (C-A-S-H): Structure, dynamics and mechanical properties

Calcium aluminosilicate hydrate (C-A-S-H) is the main hydration product of environmentally friendly concrete, which uses aluminum-rich industrial waste residue to partially replace cement raw materials. In order to understand the structure and properties of C-A-S-H gel at the molecular level. The structure, dynamics and mechanical properties of C-A-S-H gel at different Al/Si ratios were studied by reactive molecular dynamics simulation. The results showed that the doping of aluminates substances caused changes in the silicate-aluminate skeleton and inter-layer water molecules in C-A-S-H gels. As the Al/Si ratio increased, more water molecules dissociated and associated with Al atoms to produce Al-O(H)-Si and Al-OH. In addition, the presence of Al-O-Si chains not only imposed geometrical constraints on the inter-layer water molecules, but also increased the attraction of the substrate for water molecules. Furthermore, the mechanical behavior and deformation mechanism of C-A-S-H gels were investigated based on uniaxial tensile tests. The inter-layer bond strength and stiffness of C-A-S-H gels increased significantly with increasing tensile load and aluminate branching structure.