The effect of temperature on mechanical properties of calcium silicate hydrate enhanced by graphene oxide and graphene via molecular simulation study

Abstract

With the advancement of the construction industry, there is a growing demand for cement materials with enhanced high-temperature resistance. This study utilizes reactive molecular dynamics to investigate the impact of elevated temperatures on the mechanical properties of graphene cement-based materials and the underlying mechanisms. The findings suggest that graphene nanosheets (GN) and graphene oxide (GO) can stabilize the structure of calcium silicate hydrate (C-S-H). Moreover, high temperatures can disrupt the H-bond network in composite structures, but the addition of GO can mitigate this effect. Additionally, elevated temperatures can influence the strength of relevant chemical bonds within the composite structure, leading to degradation in tensile strength and Young's modulus. Nevertheless, the incorporation of GO can enhance the mechanical properties of C-S-H at high temperatures. Conversely, the effect of GN on reducing the tensile strength of C-S-H is not significant and may even decrease the stiffness of C-S-H.