Molecular dynamics modeling of the structure, dynamics and energetics of mineral–water interfaces: Application to cement materials

This paper reviews molecular modeling studies of water structure in nano-confinement and at fluid–solid interfaces and presents new molecular dynamics (MD) modeling results for water on the surface of tobermorite. MD modeling provides detailed information about the structure, dynamics and energetics of water at solid surfaces and in confinement that can add significant additional molecular scale insight to experimental results. For the tobermorite (001) surface the results show strong structuring of water in the channels between the drietkette silicate chains and above the surface due to the development of an integrated H-bond network involving the water and the surface sites. Calculated diffusion coefficients for the surface-associated water are in good agreement with published experimental results.