Molecular Dynamics Study of Interaction between Corrosion Inhibitors,Nanoparticles,and Other Minerals in Hydrated Cement

How NaNO₂ corrosion inhibitors and water molecules interact with nanoparticles and other minerals in hydrated cement is investigated at the nanoscale, with a focus on the dynamic behavior of inhibitors in the pore solution at different length and timescales. Representative minerals in hydrated cement (ettringite, Friedel's salt, jennite, kuzelite, portlandite, and tobermorite) and nanoparticles (Al₂O₃, Fe₂O₃, SiO₂, and TiO₂) are computationally studied. The parameters for potential functions of NO₂^-necessary to describe interactions are evaluated from inverse parameterization. The focus is on the structure of nanoparticles, minerals, and water molecules near the solution–solid interface. Information on interactions of aqueous species with their surroundings is retrieved by molecular dynamics simulations, which provide insight into dynamic behaviors around the solution–solid interfaces. Further analysis reveals that the solid surfaces have a strong effect on the dynamic behaviors of corrosion inhibitors.