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.
New derivatives of pyromellitamic diacids and pyromellitdiimides have been prepared by the reaction of one mole of pyromellitic dianhydride with two moles of aromatic amines, these derivatives were characterized by elemental analysis, FT-IR and melting point.
The Purpose of this study are analyze financial lease advantage through analyze and discuss financial lease cost, and achieve tax advantage to reach study objective. study include two firms ,oil firm and construction firm with limited liability. The inductive method is used for the applied part in analyzing the financial data of the companies considered in 2011-2015.The result of the study shows that the financial lease achieve present value of the costs is positive. This study found out the results that verify the hypothesis: The tax advantage of financial Leasing is characterized by decreasing cost and achieving higher tax shield. The study also found the most important recommendations of awareness of the benefits arising f
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A comprehensive review focuses on 3D network-on-chip (NoC) simulators and plugins while paying attention to the 2D simulators as the baseline is presented. Discussions include the programming languages, installation configuration, platforms and operating systems for the respective simulators. In addition, the simulator’s properties and plugins for design metrics evaluations are addressed. This review is intended for the early career researchers starting in 3D NoC, offering selection guidelines on the right tools for the targeted NoC architecture, design, and requirements.
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Secured multimedia data has grown in importance over the last few decades to safeguard multimedia content from unwanted users. Generally speaking, a number of methods have been employed to hide important visual data from eavesdroppers, one of which is chaotic encryption. This review article will examine chaotic encryption methods currently in use, highlighting their benefits and drawbacks in terms of their applicability for picture security.
Background: Determination of sex and estimation of stature from the skeleton is vital to medicolegal investigations. Skull is composed of hard tissue and is the best preserved part of skeleton after death, hence, in many cases it is the only available part for forensic examination. Lateral cephalogram is ideal for the skull examination as it gives details of various anatomical points in a single radiograph. This study was undertaken to evaluate the accuracy of digital cephalometric system as quick, easy and reproducible supplement tool in sex determination in Iraqi samples in different age range using certain linear and angular craniofacial measurements in predicting sex. Materials and Method The sample consisted of 113of true lateral cepha
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Evaluating the part of historical center in Baghdad City
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Stable isotopic technique and hydrochemistry was used in studying the water resources interaction of near Haditha Reservoir area, western Iraq. Throughout the study area, 14 groundwater samples (Bashina, Zwachi springs and Wells), 8 surface water samples from the study area, and 7 spring samples were analyzed for 2H and 18O stable isotopes and hydrochemical analysis. In this study, the temperature, altitude and continental effects on the isotopic composition of rain water in Iraq were studied. The climate of the study area is classified as semi-arid to arid region. The results show a variation in the isotopic values of Haditha reservoir and Euphrates river. This variation is due to the effect of the low surface area and the
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