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.
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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Coumarin derivatives have shown different biological activities, such as antifungal, antibacterial antiinflammatory, and antioxidant activities, besides antibiotic resistance modulating effects, and anti-HIV, hepatoprotective, and antitumor effect. So, new coumarin derivatives (hydrazones and an amide) were synthesized through multisteps reactions. All the synthesized target compounds were characterized by FT-IR spectroscopy, 1HNMR analysis. The compounds then evaluated for their anti-bacterial activity by means of well-diffusion method against two gram-positive bacteria (Staphylococcus aureus, Streptococcus pneumoniae) and two gram-negative bacteria (E.coli and Pseudomonas aeruginosa). The highest activity was demonstr
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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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Breast cancer is one of the most common cancers in females. In Iraq there are noticeable elevation in incidence rates and prevalence of advanced stages of breast cancer. Ferritin is intracellular iron storage protein abundant in circulation and its main application in differential diagnosis of anemia.
The level of serum ferritin was found raised in various cancers including breast cancer. The aim of this study was to assess whether the serum ferritin concentration would be altered in Iraqi women with breast cancer and it could be related to progression of disease.
Sixty eight females participated in this study. The mean age of these females was 53.25± 9.52 .The level of serum ferritin was measured in 24
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Ziziphora persica Bunge is recorded as a new Study in Iraq. This species has been collected from Jabal Sinjar in Nineveh province in the north western part of Iraq. The morphological characters, habitat and geographical distribution of the species with a key to Ziziphora L. species in Iraq have been provided.
The world seen rapid developments in the field of information technology within all life fields, particularly the educational field. Usually, we find the traditional educational methods lack a sense of realism and interaction. Solving this problem is by utilizing virtual reality technology to make actual practice present in the classroom. As an interactive technology, it provides students with an accessible, reliable environment that was previously unavailable and offered an opportunity for learning by practicing instead of teacher-centered learning and within a vision that does not look at the past but looks to the future. Virtual reality technology will change the nature of the relationship between the teacher and the student. Thus, the c
... Show MoreA collection of 118 specimens of Iraqi phasianid birds belong to four species was examined
for haematozoa. Results show that 21.2% of them were infected with one or more of four
species of blood parasites; Haemoproteus danilewskyi, H. santosdiasi, Plasmodium sp. and
microfilaria. Haemoproteus danilewskyi is reported here for the first time in Iraq.
Silicon nanowire arrays (SiNWs) are created utilizing the metal-assisted chemical etching method with an Ag metal as a catalyst and different etching time of 15, 30, and 60 minutes using n-Si (100). Physical properties such as structural, surface morphology, and optical properties of the prepared SiNWs are studied. The diameter of prepared SiNWs ranged from 20 to 280 nm, and the reflectance in the visible part of the wavelength spectrum was less than 1% for all prepared samples. The obtained energy gap of prepared SiNWs was around 2 eV, which is higher than the energy gap of bulk silicon. X-ray diffraction (XRD) has diffraction peaks at 68.70o for all prepared samples. The heterojunction solar cell was fabricated based on the
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