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.
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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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The increasing requirement and use of dental implant treatments has rendered dental implantology indispensable in dentistry. The aim of this study is to determine the optimum concentration of calcium silicate to be incorporated into a polyetherketoneketone (PEKK) matrix used as an implant material to enhance the bioactivity and mechanical properties of the composite compared with unmodified PEKK. In this study, different weight percentage (wt%) of micro-calcium silicate (m-CS) is incorporated into PEKK with ethanol as a binder. Subsequently, the mixture is dried in a forced convection oven at 120°C and poured into customized molds to fabricate a bioactive composite via compression molding (310°C, 15 MPa, and 20 min holding time
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The eff ect of partial substitution for lanthanum (La) on the structural properties of the compound Y1-xLaxBa4Cu7O15+δ were studied. The variation of (x) are x=0.1, 0.2 and 0.3, which was synthesized by solid state reaction method. The mixed powder was pressed with pressure (7 ton / cm2) as a disc (1.5 cm) diameter and a thickness of (0.25 to 0.3 cm). The samples were sintering by 120 °C / hour with a changing rate from room temperature to 850 ° C through 72 hours. XRD analysis using to calculate crystal size, strain and degree of crystallinity. It was found all samples have orthorhombic structure and change of structure with increasing lanthanum concentration. It was shown that the change lanthanum concentrations of all our samp
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Most of the recent works related to the construction industry in Iraq are focused on investigating the validity of local raw materials as alternatives to the imported materials necessary for some practical applications, especially in thermal and sound insulation. This investigation includes the use of limestone dust as partial substitution of cement in combination with foam agent and silica fume to produce sustainable Lightweight Foam Concrete (LWFC). This study consists of two stages. In the first stage, trial mixes were performed to find the optimum dosage of foam agent. Limestone dust was used as a partial replacement for cement. Chemical analysis and fineness showed great similarity with cement. Many concrete mixes were prepared
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In this paper, a shallow foundation (strip footing), 1 m in width is assumed to be constructed on fully saturated and partially saturated Iraqi soils, and analyzed by finite element method. A procedure is proposed to define the H – modulus function from the soil water characteristic curve which is measured by the filter paper method. Fitting methods are applied through the program (SoilVision). Then, the soil water characteristic curve is converted to relation correlating the void ratio and matric suction. The slope of the latter relation can be used to define the H – modulus function. The finite element programs SIGMA/W and SEEP/W are then used in the analysis. Eight nodded isoparametric quadrilateral elements are used for modeling
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Recycled asphalt concrete mixture are prepared, artificially aged and processed in the laboratory to maintain the homogeneity of recycled asphalt concrete mixture gradation, and bitumen content. The loose asphalt concrete mix was subjected to cycle of accelerated aging, (short –term aging) and the compacted mix was subjected to (long -term aging) as per Super-pave procedure. Twenty four Specimens were constructed at optimum asphalt content according to Marshall Method. Recycled mixture was prepared from aged asphalt concrete using recycling agent (soft asphalt cement blended with silica fumes) by (1.5%) weight of mixture as recycling agent content. The effect of recycling agent on aging after recycling process behavior
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There are no single materials which can withstand all the extreme operating conditions in modern technology. Protection of the metals from hostile environments has therefore become a technical and economic necessity.
In this work, for enhancing their wear-resistance, boride layers were deposited on the surface of low carbon steel by a pack cementation method at 850 °C for (2, 4, and 6) h using vacuum furnace. The boronizing process was achieved using different concentration of boron source (20, 25, and 30) % wt. into coating mixture to optimize the best conditions which ensure the higher properties with lower time. The coating was characteristic by X ray diffraction (XRD), and it is confirmed t
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