in this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. the chosen species range from small molecules and large transition-metal containing ozone with mercury, silver and gold complexes. a comparative analysis of the description of the metal-oxygen bond obtained by different methodologies is pr...

thirty two multiparous holstein cows were used in a randomized block design to investigate the effects of feeding diets included two different source of nonfiber carbohydrate during the transition period on dry matter intake (dmi), lactational performance, blood metabolites and parturitional characteristics. cows received total mixed rations containing either macaroni wastes(mw) or steam-flaked...

in this research, tio2 nanoparticles were synthesized by a simple wet chemical method. ticl4 was used as precursor in hydrogen peroxideand ethanol. the tio2 nanoparticles were characterized by transmission electron microscopy (tem), scanning electron microscopy (sem), x-ray diffraction (xrd), electron dispersive spectroscopy (eds) and uv-vis spectrophotometer. the particle size of the as-synthe...

this paper addresses the annealing temperature effect on nanostructure and phase transition of copper oxide thin films, deposited by pvd method on glass substrate (at 110 nm thickness) and post annealed at different temperatures (200-400°c) with a flow of 1 cm3s-1 oxygen. the x-ray diffraction (xrd) was employed for crystallographic and phase analyses, while atomic force microscopy (afm) was us...

the major reason for the prediction of thermodynamic properties of mercury lies in the fact that itsintermolecular interactions highly depend on temperature and density. internal pressure is a good criterion toinvestigate the density dependence of the interatomic interactions. because its physical base is a forcetending to close together the molecules that is intermolecular interactions, and as...

the current study presents the results of the aerodynamic noise prediction of the flow field around a naca 0012 airfoil at a chord-based reynolds number of 100,000 and at 8.4 degree angle of attack. an incompressible large eddy simulation (les) turbulence model is applied to obtain the instantaneous turbulent flow field. the noise prediction is performed by the ffowcs williams and hawkings (fw-...

TiO2 nanoparticles, as a photocatalyst for oxidation of dimethyl methylphosphonate (DMMP) as an organophosphorus simulant of chemical warfare agent, were prepared by using sol-gel method. The prepared nanoparticles were then modified with transition metals in order to decrease the electron-hole recombination and increase the photocatalytic activity. Transition metal ions including Pt...

Molecular dynamic simulation is a powerful method that monitors all variations in the atomic level in explicit solvent. By this method we can calculate many chemical and biochemical properties of large scale biological systems. In this work all-atom molecular dynamics simulation of polyalanine (PA) was investigated in the presence of 0.224, 0.448, 0.673, 0.897 and 1.122 M of guanidinium chlorid...