Molecular elucidation of cement hydration inhibition by silane coupling agents.

ABSTRACT: Silane coupling agents are widely recognized to retard early hydration when incorporated into fresh cement paste, yet the atomic-level mechanisms underlying their effects on clinker dissolution, such as adsorption of silane monomer onto reactive surface sites and modification of ion detachment pathways, remain unexplored. Here we show dissolution behavior of tricalcium silicate (Ca₃SiO₅) under 3-aminopropyl triethoxysilane impact using ab initio metadynamics, with experimental validation of the retardation effects in silane-treated pastes. The shielding effect of silane induces shifts in free energy changes of stepwise calcium dissolution from negative to positive and alters the most stable Ca coordination state during dissolution, resulting in the transition of disso

SUBMITTER: Chen B 

PROVIDER: S-EPMC11825775 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature