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Hydrogenation of pyridine and hydrogenolysis of piperidine over $γ$-Mo2N catalyst: a DFT study
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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.

Publication Date
Thu Sep 03 2020
Journal Name
Al-kindy College Medical Journal
Unusual Location of Giant Cell Tumor of the Tendon Sheath .. A Case Report
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Locking of the knee is a one of the commonest orthopedic outpatient presentation. This patient usually need magnetic resonance imaging (MRI) when there is suspected lesion in the soft tissue clinically. Meniscal tears is the first differential diagnosis when accompany with painful knee. (1, 2)
Giant cell tumor (GCT) is benign a localized nodular tenosynovitis often occur in the tendon sheath , Mostly involve the hand tendons in middle age group between 30 and 50 years old , female affect more than male.(3,4) The WHO defines two well-known kinds of giant cell tumor: (1) pigmented villonodular synovitis ( generalized type), which mainly involve the joints of the lower limb and (2) giant cell tumor of the tendon sheath ( localized type)

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Publication Date
Tue Mar 01 2022
Journal Name
Iraqi Journal Of Physics
Effect of Carbon Nanoparticles on the Performance Efficiency of a Solar Water Heater
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Carbon nanoparticles are prepared by sonication using carbon black powder. The surface morphology of carbon black (CB) and carbon nanoparticles (CNPs) is investigated using scanning electron microscopy (SEM). The particles size ranges from 100 nm to 400 nm for CB and from 10 nm to 100 nm for CNPs. CNPs and CB are mixed with silicon glue of different ratios of 0.025, 0.2, 0.05, and 0.1 to synthesis films. The optical properties of the prepared films are investigated through reflectance and absorbance analyses. The ratio of 0.05 for CNPs and CB is the best for solar paint because of its higher solar water heater efficiency and is then added to the silicon glue . Temperature of cold water and temperature of hot water in storage tank were ta

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Publication Date
Fri Jun 01 2018
Journal Name
Journal Of Engineering
Direct Contact Membrane Distillation for Separation of Hcl From A Mixture of Acids
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HCl is separated from HCl –H2SOsolution by membrane distillation process(MD). The flat –sheet membranes made from polyvinylidene fluoride (PVDF) and polypropylene (pp.). Plate and frame these types of membrane where used in the process. The feed is a mixture of HCl and H2SO4 acids compositions depended on metals treated object.HCl concentration increased in the permeate during the process but sulfuric acid increased gradually in the feed .During the concentration of solution acids concentrations in the feed at the beginning were 50 g/dm3 of sulfuric acid and 50 g/dm3 of hydrochloric acid at 333K feed temperature the permeate flux was 71 dm

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Publication Date
Sun Aug 25 2024
Journal Name
Cardiometry
Evaluations of Bone turnover in a sample of Iraqi Postmenopausal Hypertensive Obese Women
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Background: Hypertension and osteoporosis are worldwide diseases with high prevalence; the study was done to estimate the correlation between hypertension and bone turnover in a sample of Iraqi postmenopausal women with hypertension and obesity. Materials and Methods: A cross-sectional study was done on 99 hypertensive obese postmenopausal Iraqi women (65 hypertensive obese and 34 normotensive non obese). The serum calcium (Ca), phosphorus (Pi), and alka line phosphatase (ALP) levels were measured as a represen tative of bone markers. Results: The results demonstrated that serum alkaline phosphatase is significantly elevated in the case group compared to the controls. No significant changes were observed in the levels of Ca and

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Publication Date
Wed Jun 01 2022
Journal Name
Baghdad Science Journal
Darboux Integrability of a Generalized 3D Chaotic Sprott ET9 System
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In this paper, the first integrals of Darboux type of the generalized Sprott ET9 chaotic system will be studied. This study showed that the system has no polynomial, rational, analytic and Darboux first integrals for any value of . All the Darboux polynomials for this system were derived together with its exponential factors. Using the weight homogenous polynomials helped us prove the process.

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Publication Date
Sun Mar 06 2011
Journal Name
Baghdad Science Journal
The Composition operator induced by a polynomial of degree n
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In this paper, we characterize normal composition operators induced by holomorphic self-map , when and .Moreover, we study other related classes of operators, and then we generalize these results to polynomials of degree n.

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Publication Date
Sat Mar 01 2008
Journal Name
Iraqi Journal Of Physics
The Temperature Dependence of Photoconductivity in a-Ge20Se80 Thin Films
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The photoconductivity and its dependence on light intensity have been investigated in a-Ge20Se80 thin films as a function of temperature between (293–323)K. The result showed that the photoconductivity and photosensitivity increase with increase of annealing temperature. This behavior is interpreted in terms of the dispersive diffusion –controlled recombination of localized electrons and holes.

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Publication Date
Sat Mar 04 2006
Journal Name
Iraqi National Journal Of Chemistry
Synthesis a new series of azo compounds containing oxadiazole rings
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Some new 2,5-disubsituted-1,3,4-oxadiazole derivatives with azo group were synthesized by known reactions sequence . The structure of the synthesized compounds were confirmed by physical and spectral means .

Publication Date
Mon Jun 14 2021
Journal Name
Biosense Dementia 2017 - International Workshop On Biosensors For Dementia From 13 – 14 June 2017 – Plymouth University, Plymouth, Uk
Changes in the Electroencephalogram as a Biomarker of Alzheimer’s Disease
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The rapid increase in the number of older people with Alzheimer’s disease (AD) and other forms of dementia represents one of the major challenges to the health and social care systems because of a large number of people affected. Early detection of AD makes it possible for patients to access appropriate services and to benefit from new treatments and therapies, as and when they become available, and to plan for the future. The onset of AD starts many years before the clinical symptoms become clear. A biomarker that can measure the brain changes in this period would be useful for early diagnosis of AD. Potentially, the electroencephalogram (EEG) can play a valuable role in early detection of AD. Damage caused to the brain due to AD leads t

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Publication Date
Sun Mar 04 2012
Journal Name
Baghdad Science Journal
A proposed Mathematical Expression for Computer Design of Electrostatic Mirror
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A computational investigation has been carried out on the design and properties of the electrostatic mirror. In this research, we suggest a mathematical expression to represent the axial potential of an electrostatic mirror. The electron beam path under zero magnification condition had been investigated as mirror trajectory with the aid of fourth – order – Runge – Kutta method. The spherical and chromatic aberration coefficients of mirror has computed and normalized in terms of the focal length. The choice of the mirror depends on the operational requirements, i.e. each optical element in optical system has suffer from the chromatic aberration, for this case, it is use to operate the mirror in optical system at various values

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