Abstract
Molecular dynamics is utilized to investigate the effect of moisture content on the molecular structure and bonding in the interlayer region between calcium silicate hydrate (CSH) and graphene oxide sheet functionalized by deprotonated carboxyl (COO), hydroxyl (COH), epoxy (COC) group. The interfacial bonding is dependent on CaOCOO, CaOCOH, and CaOCOC bond as well as H-bond. These interlayered chemical bonds are sensitive to interlayer water and both of them can be degraded by moisture content increasing, resulting in a decrease in failure strength of GO/CSH composite. Among these interlayer chemical bonds, CaOCOO bond possesses the highest strength and stability.
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