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.
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On Saturday, May 13, 2023, a glorious day was engraved in the history of Al-Kindy College Medical Journal as it is the day of indexing the journal in the Scopus Database Journals. The journal has paced a strenuous journey to make that achievement.
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The effectiveness of upward training with weights to develop explosive power, characterized by speed and some functional variables for young volleyball players Many efforts of sports laboratories in various countries have been devoted to laying scientific foundations and rules in caring for the physical, skilled, planning, and psychological preparation of players and creating the conditions and requirements for reaching players to higher standards. The research aims to:1- Preparing an ascending training program with weights to develop explosive strength, which is characterized by speed and some functional variables for volleyball players.2- Identify the effect of the training program with upward training in weights to develop explosive stre
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A specific, sensitive and new simple method was used for the determination of methyldopa in pure and pharmaceutical formulations by using continuous flow injection analysis. This method is based on formation of ion pair compound between methyldopa and potassium hexacyanoferrate in acidic medium to obtain a yellow precipitate complex using long distance chasing photometer (NAG-ADF-300-2). The linear range for calibration graph was 0.05-35 mmol/L for cell A and 0.05-25 mmol/L for cell B, and LOD 1.4292 µg /200 µL for both cells with correlation coefficient (r) 0.9981 for cell A and 0.9994 for cell B, RSD% was lower than 0.5 % for n=8 for. The results were compared with classical method UV-Spectrophotometric at λ max=280 nm and turbi
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Greywater is a possible water source that can be improved for meeting the quality required for irrigation. Treatment of greywater can range from uncomplicated coarse filtration to advanced biological treatment. This article presents a simple design of a small scale greywater treatment plant, which is a series of physical and natural processes including screening, aeration, sedimentation, and filtration using granular activated carbon filter and differentiates its performance with sand filter. The performance of these units with the dual filter media of (activated carbon with sand) in treatment of greywater from Iraqi house in Baghdad city during 2019 and that collected from several points including washbasins, kitchen si
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The neutrophil/ lymphocyte ratio (NLR) and platelet/lymphocyte ratio (PLR) have the potential to be inflammatory markers that reflect the activity of many inflammatory diseases. The aim of this study was to evaluate the NLR and PLR as potential markers of disease activity in patients with ankylosing spondylitis.
The study involved 132 patients with ankylosing spondylitis and 81 healthy controls matched in terms of age and gender. Their sociodemographic data, disease activity scores using the Bath Ankylosing
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This investigation reports application of a mesoporous nanomaterial based on dicationic ionic liquid bonded to amorphous silica, namely nano-N,N,N′,N′-tetramethyl-N-(silican-propyl)-N′-sulfo-ethane-1,2-diaminium chloride (nano-[TSPSED][Cl]2), as an extremely effectual and recoverable catalyst for the generation of bis(pyrazolyl)methanes and pyrazolopyranopyrimidines in solvent-free conditions. In both synthetic protocols, the performance of this catalyst was very useful and general and presented attractive features including short reaction times with high yields, reasonable turnover frequency and turnover number values, easy workup, high performance under mild conditions, recoverability and reusability in 5 consecutive runs without lo
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Lasmiditan (LAS) is a recently developed antimigraine drug and was approved in October, 2019 for the treatment of acute migraines; however, it suffers from low oral bioavailability, which is around 40%.
This study aimed to improve the LAS bioavailability via formulation as nanoemulsionbased in situ gel (NEIG) given intranasally and then compare the traditional aqueous-LASsuspension (AQS) with the two successful intranasal prepared formulations (NEIG 2 and NEIG 5) in order to determine its relative bioavailability (F-relative) via using rabbits.
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