This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.
In the current study, haemoglobin analytes dissolved in a special buffer (KH2PO4(1M), K2HPO4(1M)) with pH of 7.4 were used to record absorption spectra measurements with a range of concentrations from (10-8 to 10-9) M and an absorption peak of 440nm using Broadband Cavity Enhanced Absorption Spectroscopy (BBCEAS) which is considered a simple, low cost, and robust setup. The principle work of this technique depends on the multiple reflections between the light source, which is represented by the Light Emitting Diode 3 W, and the detector, which is represented by the Avantes spectrophotomer. The optical cavity includes two high reflectivity ≥99% dielectric mirrors (dia
... Show MoreTernary semiconductors AB5C8 (A = Cu/Ag, B = In and C = S, Se or Te) have been investigated. The CuIn5S8 and AgIn5S8 have been synthesize in cubic spinel structure with space group (Fd3m), whereas CuIn5Se8, AgIn5Se8, CuIn5Te8 and AgIn5Te8 have tetragonal structures with space group P-42m. The relaxed crystal geometry, electrical properties such as electronic band structure and optoelectronic properties are predicted by using full potential method in this work. For the determination of relaxed crystal geometry, the gradient approximation (PBE-GGA) is used. All the studied compounds are semiconductors based on their band structures in agreement with the experimental results, and their bulk moduli are in the range 35 to 69 GPa. Wide absorption
... Show MoreThe article describes a study on the role of vitamin C as a protective agent for the teeth, gum, and implants using quantum chemical calculations and polarization tests. The Density Functional Theory (DFT) at 6-311G (d, p) basis set is used to estimate the ability of vitamin C to inhibit the corrosion of the abovementioned parts. The experimental study was performed in a at human body media simulator (Hank’s balanced salt solution) at a temperature of 37°C. The compound was optimized for its ground state, physical properties, and corrosion parameters. Further, HOMO, LUMO, energy gap, dipole moment, and other parameters were used to predict the inhibitor’s efficiency. Gaussian 09, UCA-FUKUI, MGL tools, DSV, and LigPlus software was used
... Show MoreThis research presents experimental and theoretical investigation of 15 reinforced concrete spliced and nonspliced girder models. Splices of hooked dowels and cast in place joints, with or without strengthening steel plates were used. Post-tensioning had been used to enhance the splice strength for some spliced girders. The ANSYS computer program was used for analyzing the spliced and non-spliced girders. A nonlinear three dimensional element was used to represent all test girders. The experimental results have shown that for a single span girder using steel plate connectors in the splice zone has given a sufficient continuity to resist flexural stresses in this region. The experimental results have shown that the deflection of hooked do
... Show MoreIn this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the ban
... Show MoreThis paper reports experimental and computational fluid dynamics (CFD) modelling studies to investigate the effect of the swirl intensity on the heat transfer characteristics of conventional and swirl impingement air jets at a constant nozzle-to-plate distance ( L = 2 D). The experiments were performed using classical twisted tape inserts in a nozzle jet with three twist ratios ( y = 2.93, 3.91, and 4.89) and Reynolds numbers that varied from 4000 to 16000. The results indicate that the radial uniformity of Nusselt number (Nu) of swirl impingement air jets (SIJ) depended on the values of the swirl intensity and the air Reynolds number. The results also revealed that the SIJ that was fitted with an insert of y = 4.89, which correspo
... Show MoreThe huge magnetic fields of neutron star cause the nuclei of the stellar surface to form a tightly bound condensed layer. In this research some characteristics of polar gap and magnetosphere enclosed the star according to Sturrock Model were illustrated, positrons move out along the open field lines, and electrons flow to the stellar surface as in the related to Sturrock model. The magnetic field within polar gap areas, which is defined by the Irvin Radius (RL) decreases due to the expansion of the polar, resulting from the physical motion of the accreted material. The values of height gap at different distances from the star were estimated. The obtained results improve the most energetic positrons those with E? Emax radiate away their ener
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