【摘要】 目的研究氧化石墨烯（GO）对水化硅酸钙（C-S-H）早期生长的影响机理,比较有无GO环境下C-S-H的结构差异。方法采用反应分子动力学,利用氧化硅溶胶凝胶合成过程的硅链结构聚合反应,模拟在4 nm GO纳米狭缝中C-S-H的生成过程,分析体系内C-S-H结构演变、径向分布函数、化学组分及Q_n单元的分布。结果 GO体系内,钙、硅离子分布出现富集区,硅原子与桥位氧原子键连单元比例增加,Q₃、Q₄等高聚合度单元数量大幅提高。结论 GO的位阻效应以及含氧基团的离子吸附作用,降低了C-S-H的聚合势垒,提高了C-S-H的聚合度。更多还原

【Abstract】 The mechanism of the effect of graphene oxide（GO） on the early growth of calcium silicate hydrate（C-S-H）is studied, and the structural differences of C-S-H in the environment with and without GO are compared.The formation process of C-S-H is simulated in 4 nm GO nanocrystalline slit by the reaction molecular dynamics and using the silicon chain structure polymerization reaction in the sol-gel synthesis process of silicon oxide.The structure evolution, radial distribution function, chemical composition and Q_n unit distribution of C-S-H in the system were analyzed.The simulation results show that in GO system the distribution of calcium and silicon ions has rich areas, the proportion of bonding units between silicon atoms and bridge oxygen atoms increases, and the number of units with high degree of polymerization such as Q₃ and Q₄ increases significantly.It can be concluded that the steric hindrance effect of GO and the ion adsorption of oxygen-containing groups reduce the polymerization barrier of C-S-H and improve the degree of polymerization of C-S-H.更多还原