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.
Nutlets of 22 taxa of Stachys (13 species and seven subspecies and two varieties), representing seven of the currently recognized sections distributed in northern Iraq were examined by light microscope. The basic shape of nutlets in most taxa studied is Obovoid, but Oblong also found in S.megalodanta Hausskn.& Bornm. ex P.H.Davis, S.setirefa C.A.Mey. subsp daenensis (Gandog.) Rech.f.and S. kurdica Boiss.& Hohen. var.kurdica, while the Subgloboid shape found in S. iberica M.Bieb. and S. inflata Benth., more over the Broad triangular shape was found in S. nephrophylla Rech.f. and S.lanigera (Bornm.) Rech.f.., the biggest size of nutlets was found in S.inflata L. and the smallest was in S.melampyroides Hand.-Mzt. Regarding sculpturing pa
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Background: The treatment of articular cartilage defects is one of the most clinical challeng for orthopedic surgeons. Articular cartilage is a highly organized tissue with complex biomechanical properties and substantial durability. However, it has a poor ability for healing, and damage from trauma or degeneration can result in morbidity and functional impairment. debilitating joint pain, dysfunction, and degenerative arthritis Objectives: The purpose of study is to show effectiveness of micro fracture arthroscopy as a method of treatment for such problem . Type of the study: Cros
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A theoretical study by using computer model is presented to study the energy characteristics of the vibrational – rotational levels as a function of the vibrational and rotational quantum number, respectively. The calculations were based on the basis of a multilevel model taking into account the non-equilibrium population of the rotational levels. The computational investigation has been performed to examine the vibrational-rotational characteristics of some hydrogen halides chemical laser molecules. This program takes into account the various molecules of chemical lasers such as, Hydrogen Fluoride (HF), Deuterium Fluoride (DF), Hydrogen Chloride (HCl), and Deuterium Chloride (DCl). The practical difficulties associated with this
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This paper presents stochastic analysis using the perturbation method to model the structure of a container to verify the distributions of probability of maximum and minimum axial forces reactions in piles. The proposed simulation of a container port terminal under 11 scenarios of load combinations was presented. The probability distributions for live loads are assigned according to the input parameters of simulation data. Part of the load itself is implicitly combined such as vertical live load which includes the weight of equipment and containers and wind load. The structural model was simulated in the software STAAD Pro., while the statistical analyses were performed with MATLAB. The results demonstrated that, the most significant extern
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ABSTRACT Background: Piezosurgery device is a system developed recently to overcome the limitation of the traditional surgical technique in implant site preparation, which use the principle of ultrasonic microvibrations to create precise & selective cut in bone in harmony with the surrounding tissues. The aim of this study was to evaluate the outcomes of implants inserted by ultrasonic implant site preparation protocol (UISP) using piezosurgery device, regarding the survival rate, stability and other related factors, at 16 weeks postoperative follow up period. Materials and Methods: A total of (24) patients, (6) males and (18) females, aged between (19-51) years old, contributed in this study receiving a total of (42) implants, all of these
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Manganese is considered as one of heavy metals with high toxicity .This element has been used widely in various industries and it is spread with huge quantities in polluted industries areas. As a result the concentrations of this element in the environment have increased and consequently producing acute toxic effects in different tissues and organs of all organisms. A study has been conducted on (30) female of Swiss albino mice, to find out the effect of manganese chloride in histopathological changes of ovaries. The study includes, giving the manganese chloride with concentrations (150, 200 and 250 mg/kg) for (15, 30 and 45 day) for each concentration. The
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Study the effect of additives polymer polyvinyl alcohol (PVA) after solving in water by concentration 10% since represent a standard of PVA solution with added to cement – silica composite of ratio (1:2) with 5%, 10%, 15%, 20%, and 25% respectively to the standard quantity of water which using as a mortar of building. The results are demonstrate increasing on compression resistance with increase of PVA solution until 20%, and decreasing of thermal conductivity which represent a composite are increasing in thermal insulating. The results were recommended decreasing of water absorption with increase of PVA solution ratio as illustrated in this study.
Increased interest in the subject of the image because of its great and growing link to the life of the individual and society and its impact on the overall political, economic and cultural conditions. This interest is no longer confined to the images of people or institutions, but has become beyond that to the images of countries and peoples and the impact on bilateral relations between them,
However, we find that the image of the Iraqi abroad remained vague and has not been scientifically recognized and the most that we can generalize are the features of the image of Arabs and Muslims abroad; and assume that the image of the Iraqi applies to them as the Iraqi is in the end an Arab or Muslim.
Based on this, the research
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In this work ester derivatives were synthesized by the reaction of imidazole derivatives (C1) with ethylchloroacetate in ethanol and NaOH to give the corresponding (C2) .While compound (C3) acetohydrazide was synthesized by the reaction of ester derivatives (C2) with hydrazine hydrat in ethanol. Compound (C3) from the reaction with different aromatic aldehydes in absolute ethanol gave the Schiff′s bases (C4,C5). The product compounds were characterized by FT-IR, U.V and 1HNMR spectra and the biological activities were studied as antibacterial.