Despite the sustained use of forcefield methodologies to study SiO2 polymorphs few reviews
on the subject are available in the literature. The present study is an attempt to help fill this …

We propose a new scheme to parameterize effective potentials that can be used to simulate
atomic systems such as oxide glasses. As input data for the optimization, we use the radial …

Computational materials science has evolved into an important branch of materials
research, significantly contributing to all aspects of material design and discovery. This is …

We show that finite-range alternatives to the standard long-range pair potential for silica by
van Beest et al [Phys. Rev. Lett. 64, 1955 (1990)] might be used in molecular dynamics …

Molecular dynamics (MD) simulations provide important insights into atomistic phenomena
and are complement to experimental methods of studying glass–water interaction and glass …

Nanoscale metal fluorides are promising candidates for high capacity lithium ion batteries, in
which a conversion reaction upon exposure to Li ions enables access to the multiple …

Eight 100-ns molecular dynamics simulations of a β-heptapeptide in methanol at 340 K
(within cubic periodic computational boxes of about 6-nm edge) are reported and compared …

The effects of various simulation parameters such as interatomic potential, cooling rate,
system size, and glass-formation procedures on the short and medium range structures of …

Long‐term chemical durability of borosilicate glasses that makes them a widely accepted
form of nuclear waste disposal is achieved through the formation of a porous aluminosilicate …

Potential energy functions including many-body polarization are in widespread use in
simulations of aqueous and biological systems, metal-organics, molecular clusters, and …