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 (C-S-H) and graphene oxide sheet functionalized by deprotonated carboxyl (COO), hydroxyl (C-OH), epoxy (C-O-C) group. The interfacial bonding is dependent on Ca-O_COO, Ca-O_C-OH, and Ca-O_C-O-C 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/C-S-H composite. Among these interlayer chemical bonds, Ca-O_COO bond possesses the highest strength and stability.

利用分子动力学研究了水分含量对水合硅酸钙（CSH）和经去质子化羧基（COO），羟基（C-OH），环氧（COC）功能化的氧化石墨烯层之间的分子结构和键合区域的影响） 团体。界面键取决于Ca-O _COO，Ca-O _C-OH和Ca-O _C-OC键以及H键。这些层间化学键对层间水敏感，并且两者都可以通过增加水分含量而降解，从而导致GO / CSH复合材料的破坏强度降低。在这些层间化学键中，Ca-O _COO键具有最高的强度和稳定性。