Catalytic removal of the S-content from thiophene is a central step in efforts aiming to reduce the environmental burdens of transportation fuels. In this contribution, we investigate the hydrodesulfurization (HDS) mechanisms of thiophene (C4H4S) over γ-Mo2N catalyst by means of density functional theory (DFT) calculations. The thiophene molecule preferentially adsorbs in a flat mode over 3-fold fcc nitrogen hollow sites. The HDS mechanism may potentially proceed either unimolecularly (direct desulfurization) or via H-assisted reactions (hydrogenation). Due to a sizable activation barrier required for the first Csingle bondS bond scission of 54.6 kcal/mol, we predict that the direct desulfurization to contribute rather very insignificantly in the HDS mechanism. Transfer of adsorbed hydrogen atoms on the γ-Mo2N surface to the thiophene ring substantially reduces activation barrier required in the Csingle bondS bond scission to only 24.1 kcal/mol in a process that affords an adsorbed C4H6* species and an S atom. Further hydrogenation of the unsaturated C4H6* produces 2-butene. Kinetics and thermodynamics attributes dictate the occurrence of partial rather than full hydrogenation of C4H6*. Calculated rate constants for all individual steps could be utilized to construct a robust kinetic model for the overall HDS process. Estimated conversion values of thiophene predict 50–70% consumption of thiophene at 700 K and low values of gas hourly space velocities. Reaction routes and kinetic parameters provided herein are useful to design stand-alone γ-Mo2N-based catalysts for applications entailing partial hydrogenation and hydrodesulfurization of severely contaminated S-fuels.
In this study, cadmium oxide (CdO) was deposited on glass bases by thermal chemical spraying technique at three concentrations (0.05, 0.1, 0.15) M and then was irradiated by CO2 laser with 10.6 μm wave length and 1W power. The results of the atomic force microscope AFM test showed that the surfaces of these CdO thin films were homogenous and that the laser irradiated effect resulted in decreasing the roughness of the surface as well as the heights of the granular peaks, indicating a greater uniformity and homogeneity of the surfaces. The optical properties were studied to determine laser effect. The results of optical tests of these thin films showed that the photoluminescence spectra and absorption s
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Expansive soil is one of the most serious problems that face engineers during the execution of any infrastructure projects. Soil stabilization using chemical admixture is one of the most traditional and widespread methods of soil improvement. Nevertheless, soil improvement on site is one of the most economical solutions for many engineering applications. Using construction and demolishing waste in soil stabilization is still under research., The aim of this study is to identify the effect of using concrete demolishing waste (CDW) in soil stabilization. Serious tests were conducted to investigate the changes in the geotechnical properties of the natural soil stabilized with CDW. From the results, it is concluded that the
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Wettability of CO2-brine-mineral systems plays a vital role during geological CO2-storage. Residual trapping is lower in deep saline aquifers where the CO2 is migrating through quartz rich reservoirs but CO2 accumulation within a three-way structural closure would have a high storage volume due to higher CO2 saturation in hydrophobic quartz rich reservoir rock. However, such wettability is only poorly understood at realistic subsurface conditions, which are anoxic or reducing. As a consequence of the reducing environment, the geological formations (i.e. deep saline aquifers) contain appreciable concentrations of various organic acids. We thus demonstrate here what impact traces of organic acids exposed to storage rock have on their wettabil
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This study aimed to identify the effect of resistance training on the biomechanics and accuracy of serve receiving skills in volleyball. The research community was composed of 26 young volleyball players of Baghdad volleyball clubs. A total of 4 players were selected for the preliminary experiment, while 14 participants were recruited as the main sample for the study. In the present study, a set of resistance exercises were designed by the researchers for the volleyball players of the sample. Exercises were performed by the sample participants during the course of study. The biomechanical variables considered in the present study were: Preparation moment (shoulder joint angle, hip angle, knee joint angle), moment of pr
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A new ligand [4-Methoxy -N-(pyrimidine-2-ylcarbamothioyl) benzamide] (MPB) was synthesized by reactioniofi(4-Methoxyibenzoyliisothiocyanate)withi(2-aminopyri-midine). The Ligand was characterized by elemental micro analysis (C.H.N.S),(FT-IR) (UV- Vis) and (1Hi,13CNMR)spectra. Some transition metals complexes of this ligand were prepared and characterized by (FT-IR, UV-Vis) spectra conductivity measurements magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all complexes was suggested to be [M(MPB)2Cl2] (M+2i=Cu, Mn, Co ,Ni ,Zn ,Cd and Hg),the proposed geometrical structure for all complexes was an octahedral.
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his study aimed to evaluate the effects of different doses of melatonin on liver function in adult rats. Eighteen Wistar adult albino rats (Rattus norvegicus), approximately 13–16 weeks old and weighing 230 ± 10 g, were randomly divided into three groups (n=6 per group) and treated orally for 30 days as follows: Group A1 received 10 mg/kg body weight (B.W) of melatonin; Group A2 received 20 mg/kg B.W of melatonin; and the control group (Group A) received distilled water. At the end of the treatment period, blood samples were collected via cardiac puncture, and serum was separated for biochemical analysis. Parameters assessed included oxidative stress markers (malondialdehyde (MDA), reduced glutathione (GSH)) and liver enzymes (aspa
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The current research is a spectroscopic study of Coumarin 334 dissolved in methanol. The range of concentrations of the prepared stock solution was (3.39x10-9 to 2.03x10-8) M. Some optical characteristics of this dye were investigated such as absorbance and transmission spectra, absorption coefficient, refractive and extinction coefficients, oscillation and dispersion energies, and energy band gap. The absorbance spectra were recorded at 452 nm using Broad Band Cavity Enhanced Absorption Spectroscopy (BBCEAS) which depends on increasing the path length of the traveling light from the source to the detector. The minimum absorbance amount was 0.07 with a low concentration of 3.39x10-9 M. As a result, the ot
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Ocular drug delivery is challenging due to the presence of anatomical and physiological barriers. These barriers can affect drug entry into the eye following multiple routes of administration (e.g., topical, systemic, and injectable). Topical administration in the form of eye drops is preferred for treating anterior segment diseases, as it is convenient and provides local delivery of drugs. Major concerns with topical delivery include poor drug absorption and low bioavailability. To improve the bioavailability of topically administered drugs, novel drug delivery systems are being investigated. Nanocarrier delivery systems demonstrate enhanced drug permeation and prolonged drug release. This review provides an overview of ocular barr
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Examination of the blood and the alimentary canal of moorhens in two sites around
Baghdad area in the middle of Iraq showed that 38% of the examined birds were infected with
one or more of the following parasites, Haemoproteus baghdadensis, H. gallinulae
(Protozoa), Cyclocoelum mutbile (Trematoda), Diorchis inflata, Ligula intestinalis (Cestoda),
Amidostomum fulicae and Porrcaecum sp. (Nematoda) .The stomach analysis revealed that
the bird is omnivorous in feeding including wid range of invertebrate animals with some plant
origin food items.