Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (–45.3 kcal/mol). Over a nitrogen hollow site adsorption site, initial HDN steps proceed by the stepwise hydrogenation of pyridine into piperidine followed by the Langmuir–Hinshelwood mechanism. The obtained findings are the first to theoretically model the hydrogenation pathways of pyridine to form piperidine and then the hydrogenolysis of piperidine producing C5H12 and NH3 over metal nitride. These paved the way for further investigations to better understanding such an important nitrogen removal reactions.
based search on two variables two main (Administrative empowerment ) and (technical innovation) target detection relationship and influence between the five dimensions (the delegation of authority , personnel training , effective communication, work teams , motivating employees) and
(technical innovation) conducted research in General Company for electrical Industries , and through the sample included the views of managers in the various administrative levels poll .
And adopted a researcher at a major tool for data collection is questionnaire designed to find, as was the contents of the questionnaire analysis according to the Statistical Information System ( Spss), The (55) to identi
... Show MoreThe levels of shooting in basketball not very good appears un healthy phenomenon for age stages especially youth players on Iraq and therefore there is lower level in skills especially shooting that seems the players represent their players not good levels which cause difficult in choosing players for youth national team. The research sample were youth teams in Baghdad for season 2012-2013 their birth 1996 and the number teams (7) and after getting results and treat it statically the important ones were : there is a large number of failure attempts on success ones in basic shooting in basketball for youth teams in Baghdad teams (2012-2013) season and basic shooting have effective participation (positive relation) in youth teams ranking in B
... Show MorePrediction of the formation of pore and fracture pressure before constructing a drilling wells program are a crucial since it helps to prevent several drilling operations issues including lost circulation, kick, pipe sticking, blowout, and other issues. IP (Interactive Petrophysics) software is used to calculate and measure pore and fracture pressure. Eaton method, Matthews and Kelly, Modified Eaton, and Barker and Wood equations are used to calculate fracture pressure, whereas only Eaton method is used to measure pore pressure. These approaches are based on log data obtained from six wells, three from the north dome; BUCN-52, BUCN-51, BUCN-43 and the other from the south dome; BUCS-49, BUCS-48, BUCS-47. Along with the overburden pr
... Show MoreElectrochemical Grinding (ECG) process is a mechanically assisted electrochemical process for material processing. The process is able to successfully machine electrically conducting harder materials at faster rate with improved surface finish and dimensional control. This research studies the effect of applied current, electrolyte concentration, spindle speed and the gap between workpiece and tool on hardness and material removal rate during electrochemical grinding for stainless steel 316. The characteristic features of the electrochemical grinding process are explored through Taguchi-design-based experimental studies. The better hardness can be obtained at 10 A of the current, 150 g/l of the electrolyte concentration, 0.3 mm of gap an
... Show MoreThe research endeavors to harness the benefits stemming from the integration of constraint theory into construction project management, with the primary goal of mitigating project completion delays. Additionally, it employs fuzzy analysis to determine the relative significance of fundamental constraints within projects by assigning them appropriate weights. The research problem primarily revolves around two key issues. Firstly, the persistent utilization of outdated methodologies and a heavy reliance on workforce experience without embracing modern computerized technologies. Secondly, the recurring problem of project delivery delays. Construction projects typically encompass five fundamental constraint types: cost restrictions, tim
... Show MoreThis study aims to study the effect of gout disease on complete blood picture and biochemical parameters and some non-enzymatic antioxidants, some tracing elements and lipid peroxidation ,in outpatients with gout disease at Al-Ramadi Teaching-Hospital ,Al-Razi Hospital and the study duration from Octo.2013-to May 2014.(50) blood samples were collected from patients with age groups (30-80 years) from both sexes (28 males,22 females),a (30) blood samples (15 males,15 females) were collected from normal individuals as a control group with age groups (27-75 years). Hematological measurement showed no significant differences in size compressed blood cells, the percentages in ( 45.15 +4.99 and 46.87+6.30) % in patient and control groups respect
... Show MoreObjective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII),
... Show MoreThis study aims to show, the strength of steel beam-concrete slab system without using shear connectors (known as a non-composite action), where the effect of the friction force between the concrete slab and the steel beam has been investigated, by using finite element simulation.
The proposed finite element model has been verified based on comparison with an experimental work. Then, the model was adopted to study the system strength with a different steel beam and concrete slab profile. ABAQUS has been adopted in the preparation of all numerical models for this study.
After validation of the numerical models, a parametric study was conducted, with linear and non-linear Regression analysis. An equation re
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