Cement hydration is crucial for strength development in cement-based materials. This study uses molecular dynamics simulations with a reactive force field to investigate the initial hydration processes of tricalcium silicate (C3S) and dicalcium silicate (C2S). Simulations reveal the dissolution pathways of calcium ions, showing two distinct processes for C3S. The findings enhance understanding of the calcium dissolution stage and provide a valuable reference for investigating initial cement hydration, crucial for developing environmentally friendly cement and reducing carbon emissions.

Xinhang Xu, Chongchong Qi, Xabier M. Aretxabaleta, Chundi Ma, Dino Spagnoli, Hegoi Manzano