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.
s The study aims to identify the fairness in the distribution of municipal services between municipal districts and areas, from point of view of municipal chamber staff and from the point of view of the citizen. It also aims to identify factors affecting the fairness of the distribution of municipal services. Municipal services were being studied : hygiene and waste, water supply, sewer, creating gardens, and street paving .Factors which examined its impact on municipal services are: resources available to municipal chamber, the managerial process at municipal chamber, and factors in the external environment surrounding municipal chamber.The results of the study showed that level of the e
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In this work, functionally graded materials were synthesized by centrifugal technique at different
volume fractions 0.5, 1, 1.5, and 2% Vf with a rotation speed of 1200 rpm and a constant rotation time, T
= 6 min . The mechanical properties were characterized to study the graded and non-graded nanocomposites
and the pure epoxy material. The mechanical tests showed that graded and non-graded added alumina
(Al2O3) nanoparticles enhanced the effect more than pure epoxy. The maximum difference in impact strength
occurred at (FGM), which was loaded from the rich side of the nano-alumina where the maximum value was
at 1% Vf by 133.33% of the sample epoxy side. The flexural strength and Young modulus of the fu
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This study included isolation of some active materials from Curcuma longa such as tannins, saponins and volatile oils with percentage of 59%, 31%, and 9% respectively. Also the study included the determination of minerals in Curcuma longa such as " Na, Ca and K" using Flame photometer. The concentrations of these minerals were (14 ppm),(10 ppm) and )76 ppm) respectively. The anti-bacterial activity study was performed for the active materials isolated from Curcuma longa against two genus of pathogenic bacteria, Escherichia Coli and Staphylococcus aurous by using agar-well diffusion method. It appeared from this study that all of the extraction have inhibitory effect on bacteria was used. The inhibition zone diameter varies with
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Aim of the Study: The paper aims at identifying the extent of the role of strategic leadership represented by its four dimensions (administrative, transformational, political, moral) in fulfilling the requirements of university governance (Context, message and Goal, Management orientation, Independence, Issue, Sharing)
Methodology: A survey is applied to (107) members of the teaching staff at the college of Administration and Economics/ University of Mosul. To achieve the goals of the study, the researcher makes use of a number of tools such as: questionnaire, statistical tools and methods (repetitions, perce
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Abstract
Backgrounds: Jaundice occurs in most newborn due to increased bilirubin concentration. Jaundice is observed during the first week after birth in approximately 60% of term neonates. A high level of bilirubin is neurotoxic and may cause neonatal kernicterus, auditory neuropathy or death.
Objectives: to compare the Rh group compatibility, serum bilirubin (total and direct), serum albumin and several liver enzymes between physiological and pathological neonatal jaundice
Materials and Methods: A cross sectional study for one hundred neonates with jaundice divided into group 1: 50 newborns with physiological jaundice, Group 2: 50 newborns with
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BACKGROUND: Acute appendicitis (AA) remains a complex case even for experienced surgeons. Rate of negative appendectomy is 5–40% and delayed intervention result in perforated appendicitis in 5–30% of cases. AIM: The aim of the study was to evaluate NPT as a marker for the diagnosis of AA concerning its severity. And compare the diagnostic value of it with the ALV scoring system. METHODS: One hundred twenty patients presented with signs and symptoms of AA and underwent appendectomy, only 84 patients proved to be AA by histopathological examination, were included in the study. Blood samples for neopterin (NPT) estimation and Alvarado (ALV) score was calculated. Control group consists of 45 healthy individual. RESULTS: NPT levels were s
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The present study was performed to evaluate the level of some risk factors (biochemical and immunological) in hypothyroid Iraqi patients considering the different thyroid functional states (hypothyroidism and subclinical hypothyroidism).The study includes 82 patients clinically diagnosed with hypothyroidism. Three study groups have been investigated: (47 clinical hypothyroid patients, 12 subclinical hypothyroid patients 23 healthy individuals) of different ages. This study, show that the proportion of females (83.3 %), (87.2%) in subclinical and clinical hypothyroidisim respectively higher than the proportion of males (16.7%),(12.8%) in subclinical and clinical hypothyrodism respectively of the total patients.The majority of subclinical hyp
... Show MoreThe current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.
The main objective of this study is to understand the work of the pile caps made of lightweight aerated foam concrete and study the many factors affecting the ability and the capacity of the shear. The study was done by analyzing previous practical and theoretical experiences on the reinforced concrete pile caps. The previous practical results indicated that all specimens failed by shear diagonal compression or tension modes except one specimen that failed flexural-shear mode. Based on test specimens' practical results and behavior, some theoretical methods for estimating the ultimate strength of reinforced concrete pile caps have been recommended, some of which evolved into the design documents available on the subject.
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