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.
An experimental study was performed to estimate the forced convection heat transfer performance and the pressure drop of a single layer graphene (GNPs) based DI-water nanofluid in a circular tube under a laminar flow and a uniform heat flux boundary conditions. The viscosity and thermal conductivity of nanofluid at weight concentrations of (0.1 to 1 wt%) were measured. The effects of the velocity of flow, heat flux and nanoparticle weight concentrations on the enhancement of the heat transfer are examined. The Nusselt number of the GNPs nanofluid was enhanced as the heat flux and the velocity of flow rate increased, and the maximum Nusselt number ratio (Nu nanofluid/ Nu base fluid) and thermal performance factor
... Show MoreIn a world of fierce competition companies of different activities strive to strengthen their competitiveness in order to be able to deliver greater value to their customers and gain a distinct sites in competition with other companies in the market at the local and international levels. Every company seeks to focus on one or more of the competitive capabilities in order to turn it into an obvious advantage or a number of competitive advantages to contribute in improving the performance and superiority over its competitors. Therefore, the management of companies no longer need only useful information for the internal aspects of the environment, but also need to include the external environment that includes various and constantly changin
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ABSTRACT Purpose: the aim of this in vitro study was to compare the marginal gap and internal fitness between single crowns and the crowns within three-unit bridges of zirconium fabricated by CAD-CAM system. Materials and methods: A standard model from ivoclar company was used as a pattern to simulate three-units bridge (upper first molar and upper first premolar) as abutments used to fabricate stone models, eight single crowns for premolar and eight of three units bridges. Crowns and bridges fabricated by CAD-CAM system were cemented on their respective stone models then sectioned at the mid-point buccolingaully and misiodistaly and examined under stereomicroscope. Result: the marginal gap in premolar crowns and premolar within bridge we
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New Schiff base ligand (E)-6-(2-(4-(dimethylamino)benzylideneamino)-2-(4-hydroxyphenyl)acetamido)-3,3- dimethyl-7-oxo-4-thia-1- azabicyclo[3.2.0]heptane-2-carboxylic acid = (HL) was synthesized via condensation of Amoxicillin and 4(dimethylamino)benzaldehyde in methanol. Figure -1 Polydentate mixed ligand complexes were obtained from 1:1:2 molar ratio reactions with metal ions and HL, 2NA on reaction with MCl2 .nH2O salt yields complexes corresponding to the formulas [M(L)(NA)2Cl],where M=Fe(II),Co(II),Ni(II),Cu(II),and Zn(II), A=nicotinamide .
The development of a reversed phase high performance liquid chromatography fluorescence method for the determination of the mycotoxins fumonisin B1 and fumonisin B2 by using silica-based monolithic column is described. The samples were first extracted using acetonitrile:water (50:50, v/v) and purified by using a C18 solid phase extraction-based clean-up column. Then, pre-column derivatization for the analyte using ortho-phthaldialdehyde in the presence of 2-mercaptoethanol was carried out. The developed method involved optimization of mobile phase composition using methanol and phosphate buffer, injection volume, temperature and flow rate. The liquid chromatographic separation was performed using a reversed phase Chromolith® RP-18e column
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Awsaj (Lycium barbarum) is a plant belong to family Solanaceae serves as a good source of bioactive compounds like phytosterols which have many important biological activity. Literature survey available so far revealed that there was no studies about Iraqi wild Awsaj phytosterols especially B-sitosterol, there for the objective of this study was to examine the efficiency of ultrasound assisted extraction (probe and bath) as compared to the conventional (Soxhlet) extraction method for extraction of phytosterols especially B-sitosterol from fruits, leaves, stems and roots of Iraqi wild Awsaj plant. This goal was achieved by comparing the extraction mass yield, also by a quick and easy approach for identification and quantification of bioac
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Background: The association between facial types and dental arches forms has considerable implications in orthodontic diagnosis and treatment planning. The aim was to establish the maxillary and mandibular dental arches width and length in skeletal and dental class II division 1 and class III malocclusion groups, find out the most frequent dental arch form and facial type and the association between them and to check the gender differences. Materials and Methods: Frontal and lateral facial photographs and maxillary and mandibular occlussal photographs for 90 iraqi subjects with age 18-25 years old (45 males and 45 females) divided equally into three groups, the 1st group with class II division 1malocclusion (overjet more than 3mm but less t
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