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Although iron-based permeable reactive barriers are gaining importance for treating groundwater contaminants, little is currently known about the effect of cosolutes on barrier longevity. Because of their corrosion inhibiting properties, dissolved silica s ...
Using a model structure consisting of a network of corner sharing tetrahedra, we calculate the infrared spectrum of amorphous SiO2 within a first-principles approach and find good agreement with experiment both for the positions and the intensities of the ...
The vibrational properties of amorphous SiO2 were studied within first-principles density functional theory. The calculated spectrum is in good agreement with neutron data, showing, in particular, a double peak in the high-frequency region. This doublet re ...
Novel efficient structured combustion catalysts based on sintered metal fiber filters (MFF) were developed. To increase sp. surface area (SSA), metal fibers were coated by crack-free porous oxide films of SiO2, Al2O3, porous glass, and mesoporous SBA-15 si ...
The microstructure of an AlCu4Mg1Ag alloy reinforced with 15 vol% Al2O3-Saffil fibers was investigated by analytical transmission electron microscopy and compared to the microstructure of the unreinforced alloy. The investigation results show that the comp ...
Thick-film materials are very advantageous for piezoresistive pressure and force sensors because of ease of processing, reliability and low cost. However, their applications are restricted because standard thick-film materials require processing temperatur ...
We carried out an ab initio investigation of the charged states of hydrogen in amorphous SiO2 using a previously generated model structure. We found a large variety of equilibrium configurations as a result of the disordered atomic structure in our model s ...
We address the rate of O-2 diffusion through the oxide layer at Si-SiO2 interfaces using an atomic-scale approach. In particular, we investigate the combined effect of a percolative diffusion mechanism and of a dense oxide layer located close to the silico ...
The transport properties of an ionic model for liquid silica [1] at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according to Angell's c ...
We report a first-principle study of the E(1) defect in alpha-quartz and of the analogous E'(gamma) defect in amorphous SiO2. Our calculation supports the attribution of both these defects to a positively charged oxygen vacancy. The ground-state configurat ...