Thermochemical and phase diagram data for the Ga–N system were assessed by employing the CALPHADmethod. A consistent model representation of available thermodynamic properties agrees well with the critically evaluated experimental data. Thermodynamic extrapolation/interpolation of these data was applied to estimate the sublimation andmelting characteristics of theGaN compound: at atmospheric pr...

A combined quantummechanical and thermodynamic approach to the mechanical properties of multicomponent silicate glasses is presented. Quantum chemical calculations based on density functional theory on various silicate systems were performed to explore the crystalline polymorphs existing for a given chemical composition. These calculations reproduced the properties of known polymorphs even in s...

In the world, as in Lithuania, there is a costant search for new crops suitable energy conversion. The coarse-energy and their biomass studied this paper were assessed comprehensive manner, i.e., not only calorific value ash content but also melting properties pollutants emitted during thermochemical of varies from 17.92 ± 0.32 to 18.50 0.66 MJ kg−1 decreases following order: A. dubia > M. g...

Although they were first reported in 1963, molecules with a boron-oxygen-nitrogen dimeric backbone do not seem to have been investigated seriously in terms of thermodynamic properties. Here we report on the calculated structures and properties, including thermodynamics, of several so-called "BON-BON" molecules. With the popularity of nitrogen-containing substituents on new high-energy materials...

High-resolution X-ray computed tomography is employed to obtain the exact 3D geometrical configuration of porous anisotropic ceria applied in solar-driven thermochemical cycles for splitting H2O and CO2. The tomography data are, in turn, used in direct pore-level numerical simulations for determining the morphological and effective heat/mass transport properties of porous ceria, namely: porosit...

Laser-induced technological chemical processes can significantly contribute to the development of new methods for micro treatment of materials and hence to the broadening of the application spectrum of laser microtechnology. In this paper three typical laser-activated chemical technological methods in liquids, gases and solids and their possible applications are presented and discussed: First, ...