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.
African Journal of Advanced Pure and Applied Sciences (AJAPAS)
This research is a pragmatic study of political blame in British and Iraqi Parliaments. It aims to unfold the similarities and/or differences in terms of the pragmatic and pragma-rhetorical strategies used by British and Iraqi politicians when they exchange blame in both offensive and defensive situations. A statistical analysis is conducted to quantitatively support the findings of the pragmatic analysis. The analyses conducted have yielded different results among blame is a process composed of two stages. Each stage is distinct for its pragmatic components and pragma-rhetorical strategies. British and Iraqi MPs at the blame stage tend to utilize impoliteness as their main strategy. However, British and Iraqi MPs perform differently at the
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The main objective of this thesis is to study new concepts (up to our knowledge) which are P-rational submodules, P-polyform and fully polyform modules. We studied a special type of rational submodule, called the P-rational submodule. A submodule N of an R-module M is called P-rational (Simply, N≤_prM), if N is pure and Hom_R (M/N,E(M))=0 where E(M) is the injective hull of M. Many properties of the P-rational submodules were investigated, and various characteristics were given and discussed that are analogous to the results which are known in the concept of the rational submodule. We used a P-rational submodule to define a P-polyform module which is contained properly in the polyform module. An R-module M is called P-polyform if every es
... Show MoreThe trace elements in the medical herbs play an important role in the treatment of diseases. Well selected herbs samples of Iraqi herbs and collected from local markets. In this study, the concentrations of nine elements Na,K, Zn, Fe ,Co ,Cu ,Ni , Pb and Cd were determined in fourteen kinds herbs common belonging to Matricaria Chamomile Cinnamon,Pimpinella Anisum L., Zea Maize , Anethum Graveolens L., Jeft, Teucrium Polium L., Cagsia Italica,Echium Talicum L.,Ocimum Basilcum L., Galeopsis Sejetum,Nigella Sative L., Cyperus Rotundus L.,Lupinus Jaimehintoniana.The herbs samples were analysed by flameless except Na,K, in flame atomic absorption spectrophotometer in different medical herbs.The results indicated that the Na and K
... Show MoreHistory matching is a significant stage in reservoir modeling for evaluating past reservoir performance and predicting future behavior. This paper is primarily focused on the calibration of the dynamic reservoir model for the Meshrif formation, which is the main reservoir in the Garraf oilfield. A full-field reservoir model with 110 producing wells is constructed using a comprehensive dataset that includes geological, pressure-volume-temperature (PVT), and rock property information. The resulting 3D geologic model provides detailed information on water saturation, permeability, porosity, and net thickness to gross thickness for each grid cell, and forms the basis for constructing the dynamic reservoir model. The dynamic reservoir mo
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Green buildings are considered more efficient than traditional buildings due to the incorporated techniques and the multidisciplinary specializations required to comply with their specifications, in addition to the advanced commissioning, which undergoes before handing over the buildings to the owners to ensure requirements conformance. As a result, the appropriate selection of a project delivery system acts as the essential factor that affects the performance of the project. This research aims at building a system that helps to select the best method to implement green buildings. Through studying the recent research approaches in project delivery systems, the factors that affect the selection of the optimal implementation method fo
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This paper aims to shed light on adaptive reuse in traditional architecture (TA) in Erbil, Iraq.
An inductive approach and qualitative method were used in this study. The inductive research approach was used because there was no clear image of adaptive reuse in traditional cafés (TCs) in Erbil. Besides, there are no studies of TCs in Erbil particularly. Thus, there is a lack of knowledge about what adaptations took place in TCs in Erbil. The qualitative method extracted themes and issues from case studies of four TCs in Erbil citadel'
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The current study was conducted with the aim of fortifying meat burger with the protein isolate extracted from defatted sweetened and unsweetened apricot kernels. The antimicrobial activity of defatted apricot kernels and protein isolates of sweetened and unsweetened kernels against some pathogenic microbes was studied, and it was characterized by its effect on gram-positive bacteria more than gram-negative bacteria. As for its effect on yeast, the inhibition diameter was 4.5 mm at a concentration of 200 mg for the unsweetened protein isolate. As for its effect on mold, the inhibition percentage was between 56.05 65.21% for all samples at a concentration of 100 mg. The sweetened and unsweetened protein isolate was used in the manufact
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Several schottky diodes were fabricated from polyaniline/ Carbon nanotube (single and multiwalled) composites. These composites were synthesized with different concentration and two carbon nanotubes types, Single and Multi-Walled Carbon Nanotubes (SWCNT & MWCNT). Aluminum and silver paste were chosen as schottky and ohmic contact respectively. physical and electrical were used to studied these composite by using Atomic Force Microscopy (AFM) and electrical measurements. The Root Mean Square RMS surface roughness of the composite samples was found to be around 4nm. The currentvoltage characteristic were measurements for all samples in the bias range ±15V at room temperature. The results shows the increasing in carbon nanotubes concentration
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