▎ 摘　　要

Defects are particularly significant in two-dimensional (2D) materials, and their behavior is different from that in bulk materials. What effect will these defects have on the interaction mechanism between the calcium silicate hydrate matrix (C-S-H) and 2D system? What influence will the coupling of structural defects, oxygen content and functional group arrangement of GO have on the performance of GO/C-S-H system? So far, there has been no clear understanding. The interfacial interaction and strengthening mechanism of GO/C-S-H with topological defects were studied by molecular dynamics simulation, considering the above coupling factors. The results show the oxygen-containing functional groups near the grain boundary will produce the Von-Mises stress "amplification" effect and an "unstable region" phenomenon by introducing and analyzing the normalized bonding energy and Von-Mises stress. In addition, compared with Ca-OC-O-C, the existence of Ca-OC-OH in GO/C-S-H system can lead to a significant enhancement in load transfer ability, but the grain boundary will reduce the load transfer effect of GO, because the grain boundary will change the initial strain of GO, and then change the interface interaction and interface connection between GO and C-S-H. Our research results are of great significance for understanding the high interfacial bonding and tensile properties of cement-based materials, optimizing the structural design and developing the frontier engineering applications.