The influence of temperature and functional groups of graphene-reinforced C-S-H: Molecular dynamics study

Abstract

The influence of temperature and functional groups for graphene-reinforced cementitious materials should not be neglected. Thus, this study aims to explore these effects using molecular dynamics. The results indicate that graphene can offer mechanical support for hydrated calcium silicate. Furthermore, graphene adorned with functional groups on its surface can enhance the characteristics of cementitious composites more useful than pure graphene. Compared to pure hydrated calcium silicate gels, the hydroxylated graphene/C-S-H composite demonstrated the most optimal mechanical properties, with a 46.24% increase in tensile modulus of elasticity and a 43.42% increase in tensile strength. The compressive Young's modulus increased by 130.45%. The compressive strength increased by 52.88%. The model CSH-OHG exhibited the highest tensile elastic modulus, tensile strength, and compressive strength across all temperatures considered in the study, thus significantly enhancing the mechanical properties of the cementitious material at various ambient temperatures. Carboxy graphene exhibited superior bridging properties for the composites across all five temperatures.