氧化石墨烯诱导有序C-S-H凝胶成核生长机制研究

提高水泥材料韧性和耐久性的关键在于优化其水化硅酸钙(C-S-H)凝胶微观结构。然而C-S-H凝胶生长过程的无序性导致C-S-H凝胶结构优化极其困难。项目探索氧化石墨烯(GO)诱导下C-S-H凝胶有序生长模式，建立硅酸三钙(C_3S)和GO原子结构模型，采用量子力学密度泛函理论，研究GO诱导下C_3S溶解规律以及C-S-H单体在GO含氧官能团上的吸附规律；利用反应分子动力学方法确立GO诱导下C-S-H凝胶硅链聚合反应，研究GO诱导下C-S-H凝胶成核机制。确立C-S-H与GO表面含氧官能团以及C-S-H颗粒之间的相互作用，研究GO诱导下C-S-H凝胶有序生长模式；表征GO与C-S-H凝胶发生的多相聚合物体系的形态生成和演变过程，研究环境因素与GO掺量对C-S-H凝胶有序生长的影响。项目为揭示GO诱导下有序C-S-H凝胶成核生长机制，提高水泥材料韧性和耐久性提供理论基础。

To improve the toughness and durability of cementitious materials, it is critical to optimize the micro-structure of calcium silicate hydrate (C-S-H) gel. However, it is difficult to optimize the C-S-H structure due to the disorder of the C-S-H growth process. This project will explore the ordered growth of C-S-H induced by graphene oxide (GO). By establishing the quantum mechanical model of tricalcium silicate (C_3S) and GO, this project explores the dissolution pattern of C_3S induced by GO and the C-S-H monomer adsorption on the oxygen-containing functional groups of GO. Using reactive molecular dynamics, the GO-induced polymerization of silicon chain is analyzed, which will help elucidate the nucleation mechanism of C-S-H on GO. The interaction between C-S-H and oxygen-containing functional groups of GO will be investigated to study the ordered growth mode of C-S-H gel. The morphogenesis and evolution process of the polymer system formed by GO and C-S-H gel will be characterized, and the effect of environmental factors and GO content on the ordered growth of C-S-H gel will be studied. This project provides a theoretical basis for revealing the nucleation and growth mechanism of ordered C-S-H gels induced by GO and improving the toughness and durability of cementitious materials.