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 at examining the role played by the media outlets during the coverage
of the presidential election campaigns 2020 of the United States of America.
The analytical study used through a partial inventory of the research community
for almost three months from the announcement of the candidates’ names by
the major parties on August 13 to November 6، which is the official election day in
the U.S. National Public Radio Station (NPR) to achieve the objectives of the study.
The study reached a number of conclusions related to the contents، methods and
sources of media coverage of the election campaigns of the 2020 U.S. at the mentioned
station، where the researcher proposed a number of recommendations
Background: During pregnancy many physiological, anatomical and biochemical changes take place that affect almost all body systems. In the oral pregnant women have serious changes such as more sever dental caries. This study was conducted to measure dental caries severity and selected salivary variables (salivary flow rate, PH and viscosity)and to find the relation of dental caries with these salivary variables. Subjects, materials and methods: The study group consisted of 60 pregnant women that were divided into three equal groups according to trimester (20 pregnant women in each trimester).They were selected randomly from the Maternal and Child Health Care Centers in Baghdad city, the age range was 20-25 years. In addition to 20 unmarried
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A simple, accurate, and cost-efficient UV-Visible spectrophotometric method has been developed for the determination of naphazoline nitrate (NPZ) in pure and pharmaceutical formulations. The suggested method was based on the nucleophilic substitution reaction of NPZ with 1,2-naphthoquinone-4-sulfonate sodium salt in alkaline medium at 80°C to form an orange/red-colored product of maximum absorption (λmax) at 483 nm. The stoichiometry of the reaction was determined via Job's method and limiting logarithmic method, and the mechanism of the reaction was postulated. Under the optimal conditions of the reaction, Beerʼs law was obeyed within the concentration range 0.5–50 μg/mL, the molar absorptivity value (ε) was 5766.5 L × mol–1 × c
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Background: Most primary Health Care Centers (PHCCs) in Iraq have a referral system records; however, this mechanism does not function well because of the lack of other requirements for an efficient referral system.
Objective: To assess the practice & opinion of doctors in PHCs toward the referral system, and to determine the doctors in PHC's commitment to referral system instructions and guidelines.
Subjects and methods: A cross-sectional study with analytic elements was conducted in nine health directorates in Iraq, from the 1st October 2018 – 30th June 2019.One PHC was selected randomly form each sector in every governorate, A questionnaire was used to collect the required information.
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Endothelin-1 (ET-1) is a potent vasoconstrictor hormone that has been identified as an important factor
responsible for the development of cardiovascular dysfunctions. ET-1 exerts its vasoconstrictor activity
through two pharmacologically distinct receptors, ETA and ETB that are found in vascular smooth muscle
cells (VSMCs) and the vasodilator activity through an ETB receptor located on endothelial cells. This study
aimed to show the impact of 1µM L-arginine (LA), 100µM tetrahydrobiopterin (BH4), and their combined
effect on ET-1 activity in both lead-treated and lead-untreated rat aortic rings. This means, investigating how
endothelial dysfunction reverses the role of nitric oxide precursor and cofa
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University campuses in Iraq are substantial energy consumers, with consumption increasing significantly during periods of high temperatures, underscoring the necessity to enhance their energy performance. Energy simulation tools offer valuable insights into evaluating and improving the energy efficiency of buildings. This study focuses on simulating passive architectural design for three selected buildings at Al-Khwarizmi College of Engineering (AKCOE) to examine the effectiveness of their cooling systems. DesignBuilder software was employed, and climatic data for a year in Baghdad was collected to assess the influence of passive architectural strategies on the thermal performance of the targeted buildings. The simulations revealed that the
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One of the critical factors for dental implant success is accurate clinical and radiological assessment. Cone-beam computed tomography systems (CBCT) allow surgeons to determine the quality and quantity before surgery, aiding in treatment planning. This study highlights the importance of such an assessment Materials and Methods A total of 40 patients were referred to CBCT scanning for pre-dental implant assessment in the Oral and Maxillofacial Radiology department at Al-Shaheed Gazi Al Hariri Hospital from 2021 to 2022. The patients were between 18 and 50 years old. All data were analyzed with on-demand 3D software (Kavo OP 3D: Cone Beam 3D imaging Germany). Results: Regarding the ridge shape: In the upper anterior and posterior regions, th
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Azo dyes like methyl orange (MO) are very toxic components due to their recalcitrant properties which makes their removal from wastewater of textile industries a significant issue. The present study aimed to study their removal by utilizing aluminum and Ni foam (NiF) as anodes besides Fe foam electrodes as cathodes in an electrocoagulation (EC) system. Primary experiments were conducted using two Al anodes, two NiF anodes, or Al-NiF anodes to predict their advantages and drawbacks. It was concluded that the Al-NiF anodes were very effective in removing MO dye without long time of treatment or Ni leaching at in the case of adopting the Al-Al or NiF-NiF anodes, respectively. The structure and surface morphology of the NiF electrode were inves
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A Stereomicroscopic Evaluation of Four Endodontic Sealers Penetration into Artificial Lateral Canals Using Gutta-Percha Single Cone Obturation Technique, Omar Jihad Banawi*, Raghad