On the Relationship between Water Adsorption and Surface Chemistry in Soda-lime Silicate Glasses.

Understanding how the surface structure affects the bioactivity and degradation rate of the glass is one of the primary challenges in developing new bioactive materials. Here, classical and reactive molecular dynamics simulations are used to investigate the relationship between local surface chemistry and local adsorption energies of water on three soda-lime silicate glasses. The compositions of the glasses, (SiO)(CaO)(NaO) with x=5, 10, and 15, were chosen for their bioactive properties. Analysis of the glass surface structure, compared to the bulk structure, showed that the surface is rich in modifiers and non-bridging oxygen atoms, which were correlated with local adsorption energies. The reactivity of the glasses is found to increase with higher NaO content, attributed to elevated Na cations and undercoordinated species at the glass surfaces. The current work provides insights into the relationship between the surface structure, chemistry, and properties in these bioactive glasses and offers a step toward their rational design.