This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cleaving bulk terbium dioxide affords six distinct terminations. Bader's charge distribution analysis for the bulk and the surfaces portrays an ionic character for Tb-O bonds. In an analogy to the well-established finding pertinent to stoichiometric CeO2 surfaces, the (111):Tb surface appears to be the thermodynamically most stable configuration in the nearness of the lean-limit of the oxygen chemical potential. For the corresponding non-stoichiometric structures, we find that, the (111):O + 1VO surface is the most stable configuration across all values of accessible oxygen chemical potentials. The presence of an oxygen vacant site in this surface is expected to enable potent catalytic-assisted reactions, most notably production of hydrogen from water
Nine new compounds of 2-amino-5-chlorobenzothiazole derivatives were synthesized. These new compounds were formed through the reaction of 2-amino-5-chlorobenzothiazole 1 with ethyl chloroacetate and KOH, which gave an ester derivative 2, followed by refluxing compound 2 with hydrazine hydrate to afford hydrazide derivative 3. The reaction of compound 3 with CS2 and KOH gave 1,3,4-oxadiazole-2-thiol derivative 4, and then the reaction of compound 2 with thiosemicarbazide to produce compound 5 then treated it with 4%NaOH led to ring closure to provide 1,2,4-triazole-3-thiol derivative
... Show MoreA theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiomet
... Show MoreThe effect of doping by methyl red and methyl blue on the absorption spectra and the optical energy gap of poly (methyl methacrylat) PMMA film have been studied. The optical transmission (T%) in the wavelength range 190-900 nm for films deposited by using solvent casting method were measured. The Absorptance data reveals that the doping affected the absorption edge as a red and blue shift in its values. The films show indirect allowed interband transitions that influenced by the doping. Optical constants; refractive index, extinction coefficient and real and imaginary part of dielectric constant were calculated and correlated with doping.
... Show MoreThe spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified neglected of differential overlap) of parameterization PM3 involving quantum mechanical semi-empirical Hamiltonian. The relevant molecular parameters like interatomic distance, bond angle, dihedral angle and net charge were also calculated.
Drilling fluid properties and formulation play a fundamental role in drilling operations. The Classical water-based muds prepared from only the Syrian clay and water without any additives((Organic and industrial polymers) are generally poor in performance. Moreover, The high quantity of Syrian clay (120 gr / l) used in preparing drilling fluids. It leads to a decrease in the drilling speed and thus an increase in the time required to complete the drilling of the well. As a result, the total cost of drilling the well increased, as a result of an increase in the concentration of the solid part in the drilling fluid. In this context, our study focuses on the investigation of the improvement in drilling mud Prepa
... Show MoreBackground: The base of the denture is largely responsible for providing the prosthesis with retention, stability, and support by being closely adapted to the oral mucosa. However; the process of bone resorption is irreversible and may lead to an inadequate fit of the prosthesis; this can be overcome by relining. Materials and methods: Acrylic based soft denture liner is prepared by preparing polymer from purified methylmethacrylate monomer with (10-2) initiator and (30%) dibutylphthalate plasticizer concentrations. Biological properties were evaluated in comparison with the control material through subcutaneous specimens' implantation in the New Zealand rabbits. Excisional biopsies were taken after (1, 3, days 1, 2, 3, 4 weeks) period. Mic
... Show MoreSome of the characters of the Staphylolysin A and D enzymes purified from Pseudomonas aeruginosa P16 and P5 respectively were studied, the molecular weights of Staphylolysin A and D were 20.417 kilo dalton and 23.988 kilo Dalton respectively by SDS- polyacryl amide gel electrophoresis. The optimum pH for staphylolysin A activity was found to be 8 which gives higher activity reaches 150 unit/ml, and for enzyme stability was 7.5-8.5 in which the enzyme nearly retained its full activity, while it was 9.5 for staphylolysin D that gives higher activity of 16 unit/ml,and 8.5-9.5 for enzyme stability in which the enzyme nearly retained its full activity, Maximum activity of two enzymes was obtained at 40C in which the specific activity for st
... Show MoreCopper tin sulfide (Cu2SnS3) thin films have been grown on glass
substrate with different thicknesses (500, 750 and 1000) nm by flash
thermal evaporation method after prepare its alloy from their
elements with high purity. The as-deposited films were annealed at
473 K for 1h. Compositional analysis was done using Energy
dispersive spectroscopy (EDS). The microstructure of CTS powder
examined by SEM and found that the large crystal grains are shown
clearly in images. XRD investigation revealed that the alloy was
polycrystalline nature and has cubic structure with preferred
orientation along (111) plane, while as deposited films of different
thickness have amorphous structure and converted to polycrystalline