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.
Drilling deviated wells is a frequently used approach in the oil and gas industry to increase the productivity of wells in reservoirs with a small thickness. Drilling these wells has been a challenge due to the low rate of penetration (ROP) and severe wellbore instability issues. The objective of this research is to reach a better drilling performance by reducing drilling time and increasing wellbore stability.
In this work, the first step was to develop a model that predicts the ROP for deviated wells by applying Artificial Neural Networks (ANNs). In the modeling, azimuth (AZI) and inclination (INC) of the wellbore trajectory, controllable drilling parameters, unconfined compressive strength (UCS), formation
... Show MoreNa+/K+-ATPase is a prevalent enzyme that maintains the Na+ and K+ gradients across the cell membrane by transporting three Na+ out and two K+ into the cell, the aim of this study is to provide detailed mechanistic insights, potentially with important effects on physiological regulation of active Na and K transport in tissues of Aerobic Thyroid Patient. Thyroid tissues were obtained from a 35 year old patients, the operation was carried out at the Al-Hadi Specialist Hospital in Samarra city, the sample was stored at -20ºC until used. The purification protocol included Salt Precipitation, Ion Exchange Chromatography, Gel Filtration and E
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This work included synthesis of several new polymers of polyacryloyl chloride in two steps . The first step the included the reaction of N-( sub. or un sub. benzoyl and sub. or un sub. acetyl ) amidyl sub. 2,6- diamino -4-methyl-1,3,5-triazine (1-5) by condensation of many substituted acid chlorides with 2,6- diamino -4-methyl-1,3,5-triazine . While the second step included the reaction of polyacryloyl chloride with the produced compounds (1-5) in step (1) in the presence amount triethyl amine (Et3N) to obtain new polyimides (6-10). The prepared compounds were characterized by UV. , FT-IR, and some of them by 1H-NMR and 13C- NMR spectroscopy.
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The current research aims to measure the impact of the skills of human resources management professionals in information technology in Iraqi private banks, as the skills of human resources management professionals constitute the modern trend of banks' interest in employees with outstanding performance, and the presence of information technology in banks is a prerequisite for dealing with the huge amount of data. And converting it into information to support the decision-maker in light of a complex environment, and the field research problem was the presence of a clear lack of interest in the skills of human resource management professionals and the weak adoption of information technology, which was reflected negatively on the compet
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Background: Globally, breast cancer is the second leading cause of death among women in Iraq. Several genetic and environmental factors are associated..
The danger of the attacks of 9/11 in America, mainly on the WorldTrade Center at Ground Zero, had brought America into a position thatnever seen before. People who lived there faced a historical calamity marked a turning point in history and a beginning of a new era. Thepaper examines the behavior of traumatized individuals in relation tosociety that trauma involves both. The socio cultural approach willachieve the goal. It studied the responses of the individuals to the event and the motives behind these reactions. Don DeLillo, a member of apost 9/11 group of writers, an American novelist of Italian origin, through his portrayal of the characters, tries to present a vivid image t
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Introduction. Intraoperative rupture (IOR) of an aneurysm is a frightful complication that causes significant morbidity and mortality worldwide. IOR can be attributed to various parameters, including hypertension, increased intracranial pressure (ICP), fragility of the vessels, and inadequate anaesthesia. IOR due to insufficient anaesthesia is scarcely reported in the literature. Here, we describe a re-ruptured anterior communicating artery (ACoA) after incomplete clipping of the neck during craniotomy closure due to unintended early wake-up from anaesthesia with a discussion about the management. Case description. A 38-year-old male suddenly developed a severe headache, a brief loss of consciousness, and vomiting. Computed tomogr
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