Graphene Oxide-Enhanced Nucleation and Growth of Calcium-Silicate-Hydrate Gel at Nanoscale: A Molecular Dynamics Study

Graphene oxide (GO) enhances the performance of cement-based materials by optimizing the microstructure of calcium-silicate-hydrate (C-S-H). However, the influence of GO on the nucleation and growth of C-S-H gel at nanoscale is unexplored. This study investigates this mechanism by molecular dynamics simulation at nano scale. Results show that GO can reduce the activation energy during the polymerization reaction of silicon oxide tetrahedra during the reaction process, and can increase the content of polymer Q₃ and Q₄. The influence of GO with epoxy (-O-), hydroxyl (-OH) and carboxyl (-COOH) groups on the radial distribution function (RDF), mean square displacement (MSD), and atomic spatial distribution of monomers are studied. Results show that GO-OH exhibits excellent performance, with the highest number of bridging oxygen atoms (about 0.6), the lowest Q₀ monomer content (just 26.8%), the highest RDF (27.18), and the highest MSD (calcium and silicon content around 20,000 Ų). This paper elucidates the nucleation and growth mechanism of C-S-H influenced by GO to develop high performance cement.