Recent progress in the description of glassy relaxation and aging are reviewed for the wide
class of network-forming materials such as GeO 2, Ge x Se 1− x, silicates (SiO 2–Na 2 O) or …

Borosilicate glasses are traditionally challenging to model using atomic scale simulations
due to the composition and thermal history dependence of the coordination state of B atoms …

Although molecular dynamics (MD) simulations are commonly used to predict the structure
and properties of glasses, they are intrinsically limited to short time scales, necessitating the …

Atomistic modeling and simulations have been pivotal in our understanding of the glassy
state. Indeed, atomistic modeling offers direct access to the structure and dynamics of atoms …

Using molecular dynamics simulations and theoretical analysis of velocity-autocorrelation
functions, we study ion transport mechanisms in typical room-temperature ionic liquids. We …

We study a calcium aluminosilicate glass of composition (SiO 2) 0.60 (Al 2 O 3) 0.10 (CaO)
0.30 by means of molecular dynamics. To this end, we conduct parallel simulations …

With shear interest in nanoporous materials, the ultraconfining interlayer spacing of calcium–
silicate–hydrate (C–S–H) provides an excellent medium to study reactivity, structure, and …

Reactive potentials, like ReaxFF, are becoming increasingly popular and are expected to
bridge the gap between ab initio and classical molecular dynamics simulations. Yet, their …

The relationship between composition, structure, and resistance to fracture remains poorly
understood. Here, based on molecular dynamics simulations, we report that sodium silicate …

Many-body dynamics of atoms such as glass dynamics is generally governed by complex
(and sometimes unknown) physics laws. This challenges the construction of atom dynamics …