Molecular dynamics simulations of ion migration and adsorption on the surfaces of AFm hydrates

Chloride salts can cause severe corrosion damage to reinforcing steel bars in cement-based materials whereas
nitrite salts inhibit corrosion. The storage and release of these two anions in cement materials occurs mainly at the interface of monosulfoaluminate (AFm) hydrates. In this paper, molecular dynamics are used to analyze the interaction between anions and AFm phases and clarify the competitive relationships between the anions at adsorption sites on the AFm surface. It was found that the ordered structure of the [Ca2Al(OH)6] + layers of the AFm plays a key role in anion adsorption and that the mobility of ions desorbed from AFm layers decreases linearly with increasing proximity to the AFm surfaces.