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First principles density functional theory calculations within the generalized gradient approximation are performed to comprehensively study the structural, elastic, electronic and thermodynamic properties of triclinic single and polycrystalline Cu7In3. The polycrystalline elastic properties are predicted using the Voigt-Reuss-Hill approximation and the thermodynamic properties are evaluated based...
Let us regard a generator of plasma areas, which are initiated with an electric arc burning between aluminum contacts in an environment of thallium containing substances. This is the case of combustion for energetic Al-fuels with Tl technological additives and exothermal building of oxide products in correspondence with chemical potentials of reactions for the metals with oxygen. In the formation...
Estimation method for thermodynamic properties of organics in liquid fuel are proposed in this work. Especially this method can be applied to bio-oil produced from biomass pyrolysis. Thermodynamic properties of more than 600 compounds, which can be obtained in NIST chemistry webbook, were investigated for the estimation of thermodynamic properties. Simple estimation methods for the heat capacity and...
Understanding the moisture-induced corrosion mechanism of copper wire bonding is crucial for achieving longer life reliability of copper bonding. While the formation of Al-Cu intermetallic compound (IMC) is found to dominate the bond reliability, the mechanism remains unclear despite considerable efforts by experiments. Pourbaix (Eh-pH) diagrams have long been used to evaluate the theoretical activity...
The problems of computer model simulation of CaO-SiO2-Al2O3 system are considered. The phases trajectories in fields of liquidus CaO, 3CaO·SiO2, 3CaO·Al2O3 are analyzed. The crystallization stages for given compositions are illustrated by the mass balance diagrams.
The thermodynamic behaviour of potassium during rice straw combustion are studied based on the chemical thermal equilibrium analysis as well as simulating the influence of additives by adding aluminium and sulfur to the system. The chemical morphology and physical phase of potassium are compared under the oxidizing atmosphere in a temperature range from 500????C??`1400????C??DThe results show that...
The interactions of PFOS and PFOA with bovine serum albumin were studied by fluorescence spectroscopy. It was observed that both of them can effectively quench the intrinsic fluorescence of BSA, the quench of BSA by PFOS is more effective than by PFOA. The dynamic quenching existed between PFOS/PFOA and BSA according to the fluorescence quenching data at different temperatures and the UV. The results...
Taking Changguang coal as experimental coal type, carrying out the experiment of Q-phase cement clinker co-generated from high-sulfur coal on two-section multiphase reaction test stand and conducting XRD analysis on the mineral composition in co-generation clicker sample, it was found that the major mineral species in compositions of co-generation clinker are 2CaO·SiO2, Q phase and calcium sulphoaluminate...
The structural, electronic and magnetic properties of VSb in zincblende and NiAs phases and VSb(OOl) film surfaces within the framework of the density functional theory using the FPLAPW+lo approach. For this investigation we used the Wien2K code. The NiAs structure is more stable than the ZB phase, ZB VSb is found to a half-metallic ferromagnetic. By the -8.27 (GPa) pressure the ZB phase translate...
In article is shown practicability of the use the corporative ecological system (KES) as base model for taking the optimum management decision in system of the ecological monitoring for the reason conservations of conditions of equilibrium component KES and their harmonious development and evolutions. Fundamentals direction of researches is chemical-ecological. Questions of chemical transformations...
Alkaline metal (AM) atoms filled CoSb3 skutterudites are synthesized by melting method and sintered by spark plasma sintering. The maximal filling fraction or filling fraction limit (FFL) of AM (AM=Li, Na, K, Cs) in CoSb3 are estimated experimentally and show good agreement with our previous calculations based on density functional method. The effect of thermodynamics properties on FFL, crystallographic...
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