A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low attraction, the changes of density as a function of pressure are smooth, although hysteretic due to mechanical metastabilities. For larger attraction, sudden...

Melanophlogite, a low-pressure silica polymorph, has been extensively studied at different temperatures and pressures by molecular dynamics simulations. While the high-temperature form is confirmed as cubic, the low-temperature phase is found to be slightly distorted, in agreement with experiments. With increasing pressure, the crystalline character is gradually lost. At 8 GPa, the radial distr...

Using first principles variable cell shape molecular dynamics, we predict a new structure for silica. This structure results from annealing a-quartz at pressures near a major phonon instability. The new phase is obtained by rotations of SiO4 tetrahedra producing edge-sharing SiO6 octahedra and SiO5 cuboids. This type of mechanism was proposed to account for structural transitions in silicate me...

Thermal stability of facetted Pt nanocrystals on amorphous silica support films was investigated using in situ transmission electron microscopy in a temperature range between 25 and 800 degrees C. The particles started to change their shapes at approximately 350 degrees C. Above 500 degrees C, the particles spread on the support film with increasing temperature, rather than becoming more spheri...

A new regulation has been proposed that would lower the acceptable level of arsenic in drinking water from the current standard of 50 ppb. Therefore, research into effective arsenic removal treatment is important, especially for hard to treat waters with high concentrations of silica. The first phase of research was designed to determine if sand ballasted coagulation is a viable means of removi...

Silica nanoparticles were directly coated with cobalt hydroxide by homogeneous precipitation of slowly decomposing urea in cobalt nitrate solution. The cobalt hydroxide was amorphous, and its morphology was nanoflower-like. The BET (Brunauer-Emmett-Teller) surface area of the core-shell composite was 221 m²/g. Moreover, the possible formation procedure is proposed: the electropositive cobalt io...

Fundamental crystal chemistry and first-principles total-energy calculations are used to examine stable and metastable high-pressure silica structures. We find that a large class of energetically competitive phases can be generated from hcp arrays of oxygen with silicon occupying one-half of the octahedral sites. Calculations for specific structures provide an explanation for a number of recent...

In contrast to diffraction methods, which deal with the coherence lengths ofabout 150 –200 nm, only very few unit cells of a definite structure are required forRaman scattering identification. This allows the micro-structural analysis ofamorphous materials. However, until the vibrational properties of glasses are betterunderstood in terms of their structure and bonding, vibratio...