Molecular dynamics and related atomistic computer simulations are effective ways in
studying the structures and structure–property relations of glass materials. However …

In implementing into a molecular dynamics simulation code a simple interionic potential
developed to describe the nine component system K2O–Na2O–CaO–MgO–FeO–Fe2O3 …

New parameter values are proposed for the empirical potentials used to describe SiO2–
B2O3–Na2O alkali borosilicate glass systems. They are based on Buckingham potentials …

Describing the reactions that occur at the glass–water interface and control the development
of the altered layer constitutes one of the main scientific challenges impeding existing …

A set of empirical potentials have been developed to enable molecular dynamics
simulations of oxide glasses with the most common glass formers: silica, boron and …

Molecular dynamics and reverse Monte Carlo simulations are used to investigate the
structure of calcium aluminosilicate glasses with low silica content. The polymerized network …

X-ray absorption spectroscopy at Ca and Na K-edges and Molecular Dynamics (MD)
simulations are used to investigate the Ca and Na environment in soda lime aluminosilicate …

Borosilicate glasses form an important glass forming system in both glass science and
technologies. The structure and property changes of borosilicate glasses as a function of …

In inactive glasses used as models for French nuclear waste forms, Zr K‐and L2, 3‐edge X‐
ray absorption spectroscopy spectra indicate that Zr is only 6‐coordinated, with d (Zr‐O) …

We present the results of first-principles molecular-dynamics simulations of molten silicates,
based on the density functional formalism. In particular, the structural properties of a calcium …