Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.
Constructal theory plays a major role in the conceptual design stage of the structural system in architecture. It provides a conceptual framework for predicting the form depending on natural systems to model those systems geometrically according to the constructal law that works in two directions: the first is towards predicting the general form of the structural system, and the second is the physical application of the law in the process of detailed design of the parts of the system. The aim of this paper is to determine the mechanism adopted in the structural design according to the constructal theory, assuming that the structural design according to the constructal theory achieves
Beta-irradiation effects on the microstructure of LDPE samples have been investigated
using Positron Annihilation Lifetime Technique (PALT). These effects on the orthopositronium
(o-Ps) Lifetime t3, the free positron annihilation lifetime 2 t , the free-volume
hole size (Vh) and the free volume fraction (fh) were measured as functions of Beta
irradiation - dose up to a total dose of 30.28 kGy.
The results show that the values of t3, Vh and fh increase gradually with increasing Beta
dose up to a total dose of 1.289 kGy, and reach a maximum increment of 17.4%, 32.8% and
5.86%, respectively, while t2 reachs maximum increment of 211.9% at a total dose of 1.59
kGy. Above these doses, the values show nonlinear changes u
In this paper, the density of state (DOS) at Fe metal contact to Titanium dioxide semiconductor (TiO2) has been studied and investigated using quantum consideration approaches. The study and calculations of (DOS) depended on the orientation and driving energies. was a function of TiO2 and Fe materials' refractive index and dielectric constant. Attention has focused on the effect of on the characteristic of (DOS), which increased with the increasing of refractive index and dielectric constant of Fe metal and vice versa. The results of (DOS) and its relation with and values of system have been discussed. As for contact system is increased, (DOS) values increased at first, but the relation is disturbed later and transforms into an inve
... Show MoreTransition metal complexes of Co(II) and Ni(II) with azo dye 3,5-dimethyl-2-(4-nitrophenylazo)-phenol derived from 4-nitoaniline and3,5-dimethylphenol were synthesized. Characterization of these compounds has been done on the basis of elemental analysis,electronic data, FT-IR,UV-Vis and 1 HNMR, as well as magnetic susceptibility and conductivity measurements. The nature of thecomplexes formed were studies following the mole ratio and continuous variation methods, Beer ' s law obeyed over a concentrationrange (1x10 -4 - 3x10 -4 M). High molar absorbtivity of the complex solutions were observed. From the analytical data, thestoichiomerty of the complexes has been found to be 1:2 (Metal:ligand). On the basis of physicochemical data tetrahedral
... Show MoreAspartate aminotransferase was purified from urine and serum of patients with type 2 diabetes in a 2 steps procedure involving dialysis bag and sephadex G-25 gel filtration (column chromatography). The enzyme was purified 346.23 fold with 1467% yield and 3.46 fold with 142.85% yield in urine and serum of patients with type 2 diabetes respectively. The purified enzyme showed single peak. The results of this study revealed that AST activity of type 2 diabetes urine and serum increased significantly (p<0.001) compared with control group.
Zinc oxide (ZnO) nanostructures were synthesized through the hydrothermal method at various conditions growth times (6,7 and 8 hrs.) and a growth temperature (70, 90, and 100 ºC). The prepared ZnO nanostructure samples were described using scanning electron microscopy (SEM) and X-ray diffractometer to distinguish their surface morphologies and crystal structures. The ZnO samples were confirmed to have the same crystal type, with different densities and dimensions (diameter and length). The obtained ZnO nanostructures were used to manufacture gas sensors for NO2 gas detection. Sensing characteristics for the fabricated sensor to NO2 gas were examined at different operating temperatures (180, 200, 220, and 240) ºC with a low gas concentrati
... Show MoreThe impact of decorating Fe, Ru, Rh, and Ir metals upon the sensing capability of a gallium nitride nanotube (GaNNT) in detecting chlorine trifluoride (CT) was scrutinized using the density functionals B3LYP and B97D. The interaction of the pristine GaNNT with CT was a physical adsorption with the sensing response (SR) of approximately 6.9. After decorating the above-mentioned metals on the GaNNT, adsorption energy of CT changed from −5.8 to −18.6, −18.9, −19.4, and −20.1 kcal/mol by decorating the Fe, Ru, Rh, and Ir metals into the GaNNT surface, respectively. Also, the corresponding SR dramatically increased to 39.6, 52.3, 63.8, and 106.6. This shows that the sensitivity of the metal-decorated GaNNT (metal@GaNNT) increased by in
... Show MoreIn this study, functional and numerical response tests, which are important components in the selection of biological control agent, were carried out. In functional response trials, the amount of food consumed, attack rate (a) and handling time (Th) were calculated for each developmental period, depending on the number of preys given after 24 hours. The obtained results were evaluated with the Holling. In numerical response experiments, the development of the predator insect was examined depending on the number of preys given in certain numbers (5, 10, 20, 40 and 80) and the data were recorded. This phase of the trials continued until the individuals died. At this stage of the trials, the reproductive response of the p
... Show MoreObjective: Preparing training in a diverse style for young basketball players, and identifying the effect of training in a diverse style on some physical abilities (for young basketball players).Research methodology: the researchers chose the experimental method to know the research problem and its objectives, as it is represented by designing two equal groups, the control and the experimental, with pre- and post-tests. The study community was determined by youth basketball players for the 2023-2024 season, as the research community is (104) players, and a sample of (20) players was drawn from the youth category from Al-A'dhamiyah Sports Club, and it was chosen intentionally because they are the clubs most committed to training, as
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