Due to their high biocompatibility and osteoconductivity, bioactive silicate glasses are the
core components of biomaterials used to repair, restore and regenerate bone and tissues in …

Molecular dynamics simulation was explored to investigate the change of structure of
calcium aluminosilicate slags with varying Al2O3/SiO2 ratios at a fixed CaO content. In …

Stone wool materials have gained considerable attention due to their effectiveness as
thermal and acoustic insulation solutions. The comprehension of crystal structure properties …

The surface of a bioactive (45S) and a bioinactive (65S) glass composition has been
modeled using shell-model classical molecular dynamics simulations. Direct comparison of …

Car− Parrinello Molecular Dynamics simulations and structural optimizations have been
carried out to investigate the surface of a highly bioactive phosphosilicate glass, containing …

The thermodynamics, structural and transport properties (density, melting point, heat
capacity, thermal expansion coefficient, viscosity and electrical conductivity) of a ferro …

An in-depth understanding about the transformation of molten coke ash is significant to
uncover the mechanism of coke reaction at high temperature inside a blast furnace. The …

Surface plays an important role in the physical and chemical properties of oxide glasses and
controls the interactions of these glasses with the environment, thus dominating properties …

When a clean glass surface is exposed to humid air, a thin water layer forms on the
hydrophilic surface. Using ab initio molecular dynamics, we simulate the changes in the …

In order to understand how surface charge accumulation and other reactivity-related
phenomena are controlled by the surface structure, it is necessary to have a detailed …