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.
Background: Knee osteoarthritis (KOA) is a common joint disorder leading to considerable pain and locomotor disability in lower limb function. Locomotor disability, which is difficulty in activities of daily living related to lower limb function, can be the consequence of KOA, so early diagnosis and management may improve quality of life.
Objective: To assess the contribution of radiological osteoarthritis of the knees to disability in the activities of daily living related to lower limb function.
Methods: One hundred twenty Iraqi KOA patients (104 females and 16 males) who were attending to Rheumatology Unit, Full history was taken and complete clinical exami
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Measurements of radon gas concentrations were carried out for 12 soil samples at 3 sampling depths (surface, 5 cm and 10 cm) collected from (4) locations in south Baghdad suburbs (Bu'aitha) using solid state nuclear track detector CR-39 and sealed can technique. Radon concentrations for surface samples were ranged from 402.2 to 1538.4 Bq.m-3 with an average 994.4 Bq.m-3. Whereas, radon concentration was ranged from 813.1to 2050.4 Bq.m-3 and from 1309.8 to 4626. 1Bq.m-3 with an average values of 1359.8 Bq.m-3 and 2338.3 Bq.m-3 for 5 cm and 10 cm depths respectively. Maximum radon level was found at the location near to the river (site S4) while the minimum radon level was f
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Newspaper headlines are described as compressed and ambiguous pieces of discourse that represent the bodies of the articles. Their main function is to provide the readers with an informative message they would have no prior idea about. Ifantidou (2009) claims that the function of a headline is to get the readers’ attention rather than providing information because it does not have to represent the whole of the article it refers to. This paper aims at examining this hypothesis in relation to scientific news headlines reported by a number of news agencies. The paper follows Halliday (1967) information structure theory by applying it on ten selected headlines; each two headlines represent one scientific discovery reported by different new
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E. coli was isolated, and it was Gram-negative rod bacteria that was colony circular, regular edged, thick somewhat glitter and viscous(less). It was lactose fermenter bacteria and belongs the family of Enterobacteriaceae. E. coli showed sensitivity to all used antibiotics except Erythromycin (E), Cloxacellin (CX), Rifampin (RA), Cephalothin (KF), Ampicillin (AM), and Penicillin (P). The experimental results of antibiotic sensitivity of E. coli in media containing different concentrations of omeprazole, a proton pump inhibitor, showed an enhancement of resistance by decreasing the sensitivity of E. coli inversely with drug concentration against the antibiotics that E. coli was sensitive to. It seems that omeprazole changed cell mem
... Show MoreMany behavioral researchers pointed out the importance of relaxation techniques in the treatment of different psychological disorders where find the importance of these techniques in reducing anxiety and stress and the resulted of behaviors and habits, with the development of these techniques are being used to gain public health, whether mental health or physical or mentality, and one of these techniques is music therapy that reduces tension and anxiety and operates a state of relaxation, which is used in the treatment of patients of dental clinic.
Re
... Show MoreHighway network could be considered as a function of the developmental level of the region, that it is representing the sensitive nerve of the economic activity and the corner stone for the implementation of development plans and developing the spatial structure. The main theme of this thesis is to show the characteristics of the regional highway network of Anbar and to determine the most important effective spatial characteristics and the dimension of that effect negatively or positively. Further this thesis tries to draw an imagination for the connection between highway network as a spatial phenomenon and the surrounded natural and human variables within the spatial structure of the region. This thesis aiming also to determine the natu
... Show MoreThe problem of research is that there are ways to protect and sustain environmentally important sites in Iraq. There are no documentary sources for these sites, such as the natural landscape of natural and important natural resources, which suffer from severe environmental neglect
The Bi2Se3 compound was synthesis by fusing initial compounds consisting of
extra pure elements in stoichiometric ratio from elements compound, charged inside
quartz ampoule. The crystal growth of Bi2Se3 carried out using Brighaman technique
process from melting f (Bi+Se ) at temperature of 810 ºC for about 48 hrs. Single crystal
of Bi2Se3 has been grown in direction (211) after slow cooling on account of heat
gradient to zone furnaces at cooling rate (1-3) C/hr. The structure study of the compound
was determined by x-ray diffraction technique, which it has bismuthinite structure and
orthorhombic unit cell with lattice parameters of a=10.2678 Å, b=11.2392 Å and
c=5.1737 Å
The current research studies (representations of metaphysics in the works of potter Jason Walker) a concept that refers to To a large extent, by conveying a sense of reality to the recipient by conveying ideas, contents, and connotations. A variety of center hit, dispersion, and rejection of everything that prevails, so our position on the closed text has shifted To the open text, through the role played by cross-pollination in the works of the potter (Jason Walker), which established a clear hypothetical vision of the image represented in the construction of the ceramic work and the thought that was embodied in that image represented by the nature of its unrealistic formations for those ceramic artworks. It is thus considered a logical
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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 &nbs
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