Molecular dynamics study of ion adsorption on C-S-H under temperature influence

Abstract

The adsorption of water molecules and ions on the surface of hydrated calcium silicate (C-S-H) in Ca(OH)2 and CaSO4 solutions at different temperatures was simulated. The results show that the adsorption of ions on C-S-H increases with increasing temperature. Hydroxide and sulphate ions mainly surround the cations in solution and interfacial adsorption is not apparent. Notably, at different temperatures, the water molecules at the interface gradually move into the solution because the adsorption of calcium ions is more prominent. The research confirms the impact of temperature on the ion adsorption of C-S-H, offering insights into adhesion mechanisms and providing a theoretical foundation for specialty concrete development.