A basic theoretical understanding of stable isotope fractionations can help researchers plan
and interpret both laboratory experiments and measurements on natural samples. The goal …

Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …

To predict the structures, properties, and chemistry of materials involving silicon and silicon
oxides; interfaces between these materials; and hydrolysis of such systems, we have …

A new empirical pairwise potential model for ionic and semi-ionic oxides has been
developed. Its transferability and reliability have been demonstrated by testing the potentials …

Water plays a critical role in erosion and sediment transport and this relationship is most
evident in the hyperarid Atacama Desert of Northern Chile, a region characterized by …

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 …

Interactions of pulverized crystalline silica with biological systems, including the lungs,
cause cell damage, inflammation, and apoptosis. To allow computational atomistic modeling …

We investigated the structure of SiO2 glass up to 172 GPa using high-energy X-ray
diffraction. The combination of a multichannel collimator with diamond anvil cells enabled …

We present a classical interatomic force field for liquid SiO2 which has been parametrized
using the forces, stresses and energies extracted from ab initio calculations. We show how …

Amorphous silica is a key inorganic material, with applications in many fields such as
cromatography, microelectronics, and metal-supported catalysis.[1, 2] Moreover, amorphous …