Nanoindentation Study of Calcium-Silicate-Hydrate Gel via Molecular Dynamics Simulations

The mechanical properties of calcium-silicate-hydrate (C-S-H) gels in cementitious materials are mainly realized by nanoindentation experiments. There is limited research on the dynamic response of the molecular structure of C-S-H under nanoindentation conditions. This study simulated the nanoindentation on the C-S-H gel samples by the molecular dynamics method considering the essential factors of modeling and loading process. The results demonstrate that the averaged elastic moduli we obtained had slight differences from those by experiments. In contrast to the experimental results, the gels showed bi-modulus and transverse isotropic with the material principal direction perpendicular to the C-S-H layers. The modulus in a direction increased with the loading speed, which indicates that C-S-H behaves viscous due to the water motion in the sample and the propagation of stress wave. The saturation of water influenced the moduli differently because more water in C-S-H will reduce the polymerization of silicon chains and then weaken the local stiffness. The conclusions provide a deeper understanding of the mechanism on the unique mechanical response of C-S-H gels.