Uniaxial tensile deformation and fracture process of structures forming by unsaturated intercalation of amine molecule into C-S-H gel.

The application of cement-based materials in engineering requires the understanding of their characteristics and subsequent deformation and fracture process of C-S-H gel in service. In this work, three types of amine molecules including tetraethylenepentamine (TEPA), polyacrylamide (PAM), and triethanolamine (TEA) were intercalated into C-S-H gel in an unsaturated status successfully. Systematical analysis was performed on the structures and properties for both C-S-H gel and corresponding amine molecules/C-S-H gel. It was found that the unsaturated intercalation of amine molecules into C-S-H gel plays a key role in the geometry and therein density of nanocomposites. Subsequently, radial distribution function (RDF), time-correlated function (TCF), and mean square displacement (MSD) were applied to characterize the structure and dynamic information of the as-generated nanocomposites, demonstrating the occurrence of interaction between amine molecules with Ca-Si layer and acceleration of water diffusion by unsaturated intercalation of amine molecules into the interlayer region in C-S-H gel. Finally, the deformation and fracture process of C-S-H gel and amine molecules/C-S-H gel under uniaxial tensile loads were given by molecular dynamics simulation. It was indicated that the tangent modulus of nanocomposites demonstrates a strain-softening nature, indicating a visco-elastic behavior. The breakage of Ca-O bonds and hydrogen bonds dominates the fracture of C-S-H gel. Weak interaction for TEPA/C-S-H gel or TEA/C-S-H gel leads to a decreased tensile strength. Local stress concentration in other interlayer region governs the deformation and fracture process in spite of the formation of strong interaction between double bonded polar oxygen atoms in PAM molecules and Ca atoms in C-S-H gel.