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.
This study aimed to evaluate the reservoir petrophysical properties (porosity, water saturation, and permeability) for optimal flow unit assessment within the Sadi Formation. Utilizing open hole logging data from five wells, the Sadi formation was divided into two rock units. The upper unit (A) is 45-50 meters thick, mainly consisting of limestone, mainly consisting of shaly limestone at the lower part. The lower unit (B) has a thickness of approximately 75-80 meters and is primarily composed of limestone, further subdivided into three subunits (B1, B2, B3). The average water resistivity is 0.04 ohm-m, and the average mud filtrate resistivity is 0.06 ohm-m. The Pickett plot was utilized to determine Archie parameters (tortuosit
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BN Rashid
Abstract:The optimum design of the magnetic deflector with the lowest values of the radial and spiral distortion aberration coefficients was computed. The optimized calculations were made using three models, Glaser bell-shaped, Grivet-lenz and exponential models. By using the optimum axial field distribution, the pole pieces shape which gave rise to those field distributions was found by using the reconstruction method. The calculations show that the results of the three models coincide at the lower values of the excitation parameter. In general the Glaser- bell shaped model gives the optimum results at the whole range of the excitation parameter under investigation.The negative values of the spiral distortion aberration coefficient appears
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In this work, the effect of partial amounts of gases in gas mixture of a CW CO2 laser on the output power was investigated. Also their effect on the condition determining the glow-discharge self-sustaining required for pumping the active medium was studied. Two fit relations were derived to predict the output laser power and the electric field to unit pressure ratio as functions to the partial amounts of gases. Results presented in this work could be used fruitfully to determine some of the optimum operational conditions of glow-discharge low-power CW CO2 lasers.
Background: Vibration decreases the viscosity of composite, making it flow and readily fit the walls of the cavity. This study is initiated to see how this improved adaptation of the composite resin to the cavity walls will affect microleakage using different curing modes
Materials and methods: Standard Class V cavities were prepared on the buccal surface of sixty extracted premolars. Teeth were randomly assigned into two groups (n=30) according to the composite condensation (vibration and conventional) technique, then subdivided into three subgroups (n=10) according to light curing modes (LED-Ramp, LED-Fast and Halogen Continuous modes). Cavities were etched and bonded with Single Bond Universal
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Breast tumor patients generally have more oxidative stress than normal females. This was clear from significant decrease (P<0.05) in tissue GSSG-Red activity. The study had found that free radicals in malignant breast tumors were higher than benign tumors, therefore the GSH- Red might be used as markers for prognosis of the disease. Results of molecular characterization show optimum enzyme concentration substrate conc., optimum pH, temperature & time & effect of some (chemotherapies in constant conectrations) for GSSG-Red activity.
Background: Impacted teeth are frequent problem and one of the most affected teeth is the maxillary canine. The early diagnosis of impacted canines by radiographic evaluation is imperative. The aim of this study was to determine the prevalence of impacted maxillary canines in patients attending the Oral diagnosis and Radiology clinic in College of Dentistry, University of Al-Basrah. Materials and Methods: 1280 patients attending the Oral Diagnosis and Radiology clinic in College of Dentistry University of Al-Basrah, between October 2013 and March 2015 were examined for the study. The age of the patients ranged from 15 to 55 years, with a mean age of 22.2 years. Results: The prevalence for maxillary impacted canines in all the cases was fo
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Vaccination against novel Coronavirus (SARS-CoV-2) become highly recommended. In Iraq, three vaccines are available. They are Pfizer-Biontech, Oxford-AstraZenica, and Sino harm vaccines. A cross-sectional retrospective study was performed to a total of 2399 individual who are vaccinated with one of the available vaccines. People who are infected with Covid-19 before and/or after vaccination of either studied SARS-CoV-2 vaccines were also involved in this study (1175 case). Signs and symptoms have been reported for each of confirmed positive cases of Coronavirus disease. Statistical data analyses were applied to reveal the effect of different SARS-CoV-2 vaccines on the incidence of novel coronavirus disease among Iraqi population. Also, the
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