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.

The boson peak in silicate glasses: insight from molecular dynamics.

In the low-frequency regime, ≈1 THz, glasses show an anomalous excess in their vibrational density of states called the boson peak (BP). The origin of BP has been a subject of debate since its first discovery a few decades ago. Although BP has been the focus of numerous studies, no conclusive answers have been found about its origins, which remained elusive to date.

Atomistic insights into the structure and elasticity of densified 45S5 bioactive glasses.

Glasses have applications in regenerative medicine due to their bioactivity, enabling interactions with hard and soft tissues. Soda-lime phosphosilicate glasses, such as 45S5, represent a model system of bioactive glasses. Regardless of their importance as bioactive materials, the relationship between the structure, density, and cooling process has not been studied in detail.

Ionic self-diffusion and the glass transition anomaly in aluminosilicates.

The glass transition temperature (Tg) is the temperature after which a supercooled liquid undergoes a dynamical arrest. Usually, glass network modifiers (e.g.