One-dimensional carbon-based nanomaterials, such as carbon nanotube (CNT) or carbon nanofiber (CNF) have been regarded as ideal candidates to form nanocomposites for the fabrication of high-performance cementitious materials. Although CNT, CNF and nanocellulose possess different mechanical properties, the mechanical enhancement of CNT, CNF or nanocellulose reinforced cementitious falls in a similar magnitude compared with plain cement paste, which should be highly related to the interaction between the nanomaterials and cement hydration products. In this study, CNT has been chosen as a representative nanomaterial to investigate the role in reinforcing cementitious materials in the nanocomposite system through an experimental and coarse-grained molecular dynamics approach. The findings suggest that the CNT changes the fracture process in cement matrix when the microcracks initiate with the significantly improved fracture energy, leading to the improved global mechanical properties, and a nanoscale interfacial transition zone is found that governs the failure of the nanocomposite system.

一维碳基纳米材料，如碳纳米管 (CNT) 或碳纳米纤维 (CNF)，已被认为是形成纳米复合材料以制造高性能胶凝材料的理想候选材料。尽管CNT、CNF和纳米纤维素具有不同的力学性能，但与普通水泥浆相比，CNT、CNF或纳米纤维素增强水泥质的力学增强下降幅度相似，这应该与纳米材料与水泥水化产物之间的相互作用高度相关。在这项研究中，碳纳米管被选为代表性纳米材料，通过实验和粗粒分子动力学方法研究在纳米复合材料系统中增强胶结材料的作用。