Vibration analysis of hydrogen, deuterium and tritium in metals: consequences on the isotope effect.

The present study focuses on the impact of the vibrational frequencies on the thermodynamic behavior of hydrides, deuterides and tritides, using high scale harmonic phonon calculations based on first-principle calculations. 115 MH hydrides were considered, for [Formula: see text] with M among 30 metallic elements. The results were found to be in good agreement with the available experimental data and pointed out trends on the evolution of the hydride zero point energy as a function of the crystal structure and the host metal nature.

Systematic First-Principles Study of Binary Metal Hydrides.

First-principles calculations were systematically performed for 31 binary metal-hydrogen (M-H) systems on a set of 30 potential crystal structures selected on the basis of experimental data and possible interstitial sites. For each M-H system, the calculated enthalpies of formation were represented as functions of H composition. The zero-point energy correction was considered for the most stable hydrides via additional harmonic phonon calculations.

Antibacterial properties of nanostructured Cu-TiO surfaces for dental implants.

The influence of copper derived TiO surfaces (nCu-nT-TiO) on the death of nosocomial Staphylococcus aureus (Sa) and Escherichia coli (Ec), was investigated. TiO nanotube (nT-TiO) arrays were fabricated by anodic oxidation of pure titanium sheets in fluorhydric solutions, leading to surface nanostructuration and creation of specific reactive sites. Copper nanocubes with a mean size of 20 nm have been synthesized and deposited on the nT-TiO surface by pulsed electrodeposition from a copper sulphate solution.

Two steps bulk-surface functionalization of nanoporous alumina by methyl and vinyl-silane adsorption. Evidence for oxide surface highly reactive sites creation.

Functionalization of a novel nanoporous monolithic alumina synthesized from amalgam is investigated. The structure is studied by X-ray diffraction, BET, MEB and IR spectroscopy, before and after chemical functionalization by trimethylethoxy silane adsorption and annealing at high temperature. These treatments retain both monolith microstructure and nanostructure while strongly improving material mechanical properties.

Structure and surface reactivity of novel nanoporous alumina fillers.

Recent studies have shown that the particle size of fillers used for the reinforcement of dental resin composites should be multimodally distributed, in which micron-sized fillers are mixed with nanoparticles so as to achieve a higher filler level in the resin, and should be kept well dispersed so as to be functionalized by a silane. In this study, porous alumina monoliths with high specific surface area, measured by the Brunauer-Emmett-Teller (BET) method, were obtained using a novel preparation method. Structure and surface reactivity have been investigated as functions of temperature and chemical treatments.