Heterogeneous Nature of Calcium Silicate Hydrate (C-S-H) Gel: A Molecular Dynamics Study

Structure and mechanical properties of Calcium silicate hydrate (C-S-H) at a molecular level act as “DNA” of cement-based construction materials. In order to understand loading resistance capability of C-S-H gel, research on molecular dynamics (MD) was carried out to simulate the uniaxial tension test on C-S-H model along x, y, and z directions. Due to the structure and dynamic differences of the layered structure, the C-S-H model demonstrates heterogeneous mechanical behavior. On an XY plane, the cohesive force can reach 4 GPa which is mainly provided by the Ca-O and Si-O ionic-covalent bonds. The good plasticity of calcium silicate sheet is attributed to the silicate branch structure formation and the recovery role of interlayer calcium atoms. However, in z direction, C-S-H layers connected by the unstable H-bonds network, have the weakest tensile strength 2.2 GPa. This results in the brittle failure mode in z direction. The relatively low tensile strength and poor plasticity in z direction provides molecular insights into the tensile weakness of cement materials at macro-level.