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.
The study aims to achieve several objectives, including follow-up scientific developments and transformations in the modern concepts of the Holistic Manufacturing System for the purpose of identifying the methods of switching to the entrances of artificial intelligence, and clarifying the mechanism of operation of the genetic algorithm under the Holonic Manufacturing System, to benefit from the advantages of systems and to achieve the maximum savings in time and cost of machines Using the Holistic Manufacturing System method and the Genetic algorithm, which allows for optimal maintenance time and minimizing the total cost, which in turn enables the workers of these machines to control the vacations in th
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Back ground: Chronic total occlusion (CTO) of coronary arteries remains one of the most challenging lesion subsets in interventional cardiology even with the development of medical devices and operator expertise. Successful revascularization results in improved in angina status ,increased exercise capacity and reduces the need for lat CABG surgery .
Objectives: This study sought to determine the overall procedural success rate of percutaneous coronary intervention (PCI) for CTOs and to examine the relation between variables such as; patients’ characteristics, risk factors, lesion characteristics and procedural success rate.
Methods: In this study ,clinical and coronary angiography data of (80) patients with CTO who underwent PCI
Adsorption studies were carried out to test the ability of the Iraqi rice bran (Amber type) to adsorb some metals divalent cations (Cd2+, Co2+, Cu2+, Fe2+, Ni2+, Pb2+, and Zn2+) as an alternative tool to remove these pollutants from water. The Concentrations of these ions in water were measured using flame and flamless atomic absorption spectrophotometry techniques. The applicability of the adsorption isotherm on Langmuir or Freundlisch equation were tested and found to be dependent on the type of ions. The results showed different adsorptive behavior and different capacities of the adsorption of the ions on the surface of the bran. The correlation between the amounts adsorbed and different cation parameters including (electronegativity, io
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The study was performed to isolate and identify the Myxococcus fulvus from the one hundred samples of soils of farms. Special growth conditions had been used to support the growth of M.fulvus local isolates and suppressed the growth of other microorganisms like (Drying , High Temperature , High concentration of antibiotics and specific growth media ) M.fulvus isolates had been subjected to the morphological, cultural , biochemical examination for identification , as well as , study the inhibitory activites of cells and filtrates of localized isolates against some pathogenic fungi include (Trichophyton mentagrophytes , Microsporum gypseum , Aspergillus niger and Fusarium oxyporum ) by using three methods :- Cup assay , well diffusio
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Background: Migraine is one of multiple attack neurological conditions that causes moderate to severe headaches with no defined pathophysiology and few animal models. Aim: Establishing an animal model that reproduces migraine-like action is important in medical research to identify the mechanism underlying this disorder. Additionally, it facilitates the availability and reliability of new models that may act as human surrogate models. Method: Rabbits were divided into four groups. Negative group, migraine group, rizatriptan- nitroglycerin group, and rizatriptan group. The frequency of head scratching and the histopathological changes in the brain, liver, kidney, and heart for groups were evaluated in all groups. Results: T
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The research explain the analysis of finance investments through analyze the finance tables for commercial banks, by using the pointers to indicate the limits of economical benefit for these investments, and fix the negative deviations and as well positive, for the purpose of diagnostic the negative (disadvantage) and develop the advantage deviation, For the importance of finance investments in the development operation and economical growth, further to that the finance investments is represent one of the most activities in the commercial banks in which aim the adequate incomes as a result of the commercial banks act to receipt the banks deposits and then make it growth and develop through commercial advantage o
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This research explores the intricate relationship between environmental sustainability and urban design in Al-Jumhuriya Neighborhood, Baghdad, reflecting urban development challenges and opportunities. It highlights the need to balance growth, functionality, and quality of life with environmental responsibility in urban areas worldwide. The research includes a literature review on environmental sustainability in urban design and the utilization of multifunctional land in contemporary cities. The research employs a mixed-methods approach, combining quantitative and qualitative data collection methods. Survey results show a diverse range of perspectives, indicating concerns about air quality and local regulations but also positive views on co
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Background: Tooth wear is one of the most common problems in the older dentate population which results from the interaction of three processes (attrition, abrasion and erosion) and it affects all societies, different age groups, and all cultures. This study was achieved to evaluate the prevalence and distribution of tooth wear among institutionalized residents in Baghdad city\ Iraq. Subjects and Methods: This survey was accomplished on four private and one governmental institution in Baghdad city. One-hundred twenty three (61 males, 62 females) aged 50-89 years were participated in this study. The diagnosis and recording of tooth wear were according to criteria of Smith and Knight. Results: The prevalence of tooth wear was 100% with a mean
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