This contribution investigates the effect of the addition of the Hubbard U parameter on the electronic structural and mechanical properties of cubic (C-type) lanthanide sesquioxides (Ln2O3). Calculated Bader's charges confirm the ionic character of Lnsingle bondO bonds in the C-type Ln2O3. Estimated structural parameters (i.e., lattice constants) coincide with analogous experimental values. The calculated band gaps energies at the Ueff of 5 eV for these compounds exhibit a non-metallic character and Ueff of 6.5 eV reproduces the analogous experimental band gap of cerium sesquioxide Ce2O3. We have thoroughly investigated the effect of the O/Ce ratios and the effect of hafnium (Hf) and zirconium (Zr) dopants on the reduction energies of CeOx configurations. Our analysis for the reduction energy of CeO2, over a wide range of temperatures displays that, shuffling between the two +4 and +3 oxidation states of Ce exhibit a temperature-independent behaviour. Higher O/Ce ratios necessitate lower reduction energies. Our results on Cesingle bondHfsingle bondZrsingle bondO alloys are in reasonable agreements with analogous fitted values pertinent to lowering reduction energies and shrinkage in lattice parameters when contrasted with pure CeO2. Structural analysis reveals that Hf and Zr atoms in the solid solution are shifted towards the nearest vacancies upon reduction. It is hoped that values provided herein to shed an atomic-base insight into the reduction/oxidation thermodynamics of increasingly deployed catalysts for environmental applications.
Nanostructure of chromium oxide (Cr2O3-NPs) with rhombohedral structure were successfully prepared by spray pyrolysis technique using Aqueous solution of Chromium (III) chloride CrCl3 as solution. The films were deposited on glass substrates heated to 450°C using X-ray diffraction (XRD) shows the nature of polycrystalline samples. The calculated lattice constant value for the grown Cr2O3 nanostructures is a = b = 4.959 Å & c = 13.594 Å and the average crystallize size (46.3-55.6) nm calculated from diffraction peaks, Spectral analysis revealed FTIR peak characteristic vibrations of Cr-O Extended and Two sharp peaks present at 630 and 578 cm-1 attributed to Cr-O “stretching
... Show MoreThe aim of this research is to study the optical properties of carbon-magnesium plasma resulting from arc discharge with explosive wire technique, where the energy gap of each of carbon and magnesium and the carbon-magnesium bond for three values of the wire exploding current (50,75,100 amperes) was studied. It was found that the energy gap for each of carbon and magnesium decreases with increasing the current, the X-ray diffraction of magnesium and the carbon-magnesium suspension was studied, and FTIR of the carbon-magnesium suspended carbon was studied for three values of the exploding current (50, 75, 100 amperes) and the type of bonds for carbon and magnesium was determined. To ob
Films of pure polystyrene (ps) and doped by bromothymol blue material with percentages(4%) prepared by using casting technique in room temperature , the absorption and transmission spectra has been recorded in the wavelength rang (200-900)nm and calculated refractive index , reflectivity, real and imaginary parts of dielectric constant and extinction coefficient . this study has been done by recording the absorption and transmission spectra by using spectrophotometer .
Indium Antimonide (InSb) thin films were grown onto well cleaned glass substrates at substrate temperatures (473 K) by flash evaporation. X-ray diffraction studies confirm the polycrystalline of the films and the films show preferential orientation along the (111) plane .The particle size increases with the increase of annealing time .The transmission spectra of prepared samples were found to be in the range (400-5000 cm-1 ) from FTIR study . This indicates that the crystallinity is improved in the films deposited at higher annealing time.
Polyimide/polyaniline nanofiber composites were prepared by in situ polymerization with various weight percentages of polyaniline (PANI) nanofibers. X-ray diffraction (XRD) and Fourier transform infrared spectra (FT-IR), proved the successful preparation of PANI nanofiber composite films. In addition, thermal stability of PI/PANI nanofiber composites was superior relative to PI, having 10 % gravimetric loss in the range of 623 °C to 671 °C and glass transition temperature of 289 °C to 297 °C. Furthermore, the values of the loss tangent tanδ and AC conductivity σAC of the nanocomposite films were notably higher than those of pure polyimide. The addition of 5 wt.% to 15 wt.% PANI
Given the paucity and toxicity of available drugs for leishmaniasis, coupled with the advent of drug resistance, the discovery of new therapies for this neglected tropical disease is recognised as being of the utmost urgency. As such antimicrobial peptides (AMPs) have been proposed as promising compounds against the causative Leishmania species, insect vector-borne protozoan parasites. Here the AMP temporins A, B and 1Sa have been synthesised and screened for activity against Leishmania mexicana insect stage promastigotes and mammalian stage amastigotes, a significant cause of human cutaneous disease. In contrast to previous studies with other species the activity of these AMPs against L. mexicana amastigotes was low. This suggests that ama
... Show MoreMany faces are exposed to degradation, discoloration, changes in humidity. The primary objective has improved some properties of hybrid nanocomposites materials that used for restoring of the function maxillofacial prosthesis and improving the esthetic. In the present research different lengths chopped and continuous of ultrahigh molecular weight polyethylene (UHMWPE) fiber was added at selected percentage (0.0, 0.2% and 1%) to polymer blend composite (95%SR /5%PMMA: 0.2% Pomegranate Peels Powder (PPP)) for developing the properties of silicone rubber used for the maxillofacial prosthesis applications. Some mechanical and physical properties were done on the all prepared samples. The results showed that all properties have improved when add
... Show MoreThe importance of specifying proper aggregate grading for achieving satisfactory performance in pavement applications has long been recognized. To improve the specifications for superior performance, there is a need to understand how differences in aggregate gradations within the acceptable limits may affect unbound aggregate base behavior. The effects of gradation on strength, modulus, and deformation characteristics of high-quality crushed rock base materials are described here. Two crushed rock types commonly used in constructing heavy-duty granular base layers in the State of Victoria, Australia, with three different gradations each were used in this study. The gradations used represent the lower, medium, and upper gradation li
... Show MoreThe various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and
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