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Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N 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.

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Publication Date
Mon Jun 22 2020
Journal Name
Baghdad Science Journal
Splitting the One-Dimensional Wave Equation. Part I: Solving by Finite-Difference Method and Separation Variables
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In this study, an unknown force function dependent on the space in the wave equation is investigated. Numerically wave equation splitting in two parts, part one using the finite-difference method (FDM). Part two using separating variables method. This is the continuation and changing technique for solving inverse problem part in (1,2). Instead, the boundary element method (BEM) in (1,2), the finite-difference method (FDM) has applied. Boundary data are in the role of overdetermination data. The second part of the problem is inverse and ill-posed, since small errors in the extra boundary data cause errors in the force solution. Zeroth order of Tikhonov regularization, and several parameters of regularization are employed to decrease error

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Publication Date
Wed Dec 12 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Parents' Knowledge about Type I Diabetes Mellitus at Diabetes and Endocrine Treatment Centers in Baghdad City
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Objectives: The current study aims to evaluate parents' knowledge towards diabetes mellitus (type I); to identify the association between parents' knowledge and their demographic characteristics; and to identify the association between parents' knowledge and demographic characteristics of their children. Methodology: Descriptive study carried out during the period from January to April 2015 on purposive sample of 100 parents with their children with diabetes mellitus who attending diabetes and endocrine treatment center. An evaluation tool is constructed by the researcher based on previous literature regarding

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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
The Adsorption of Some Trace Heavy Metals from Aqueous Solution Using Non Living Biomass of Sub Merged Aquatic Plant Ceratophyllum demersum
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Heavy metals contamination in aquatic ecosystems is considered one of the most important threats of aquatic life. Submerge aquatic plants Ceratophyllum demersum in its non living form used for the removal of trace elements. This article studied the ability of the fine powder of C.demersum for the removal of some heavy metals (HM) like copper, cadmium, lead and chrome from aqueous solution with in variable experimental factors. The study occupy two treatments the first included different hydrogen ions pH within a range of 4, 5,6and 8 with a constant HM concentration (1000 ppm).While the second treatment represented by using variable HM concentrations within a range of (250,500,750and 1000 ppm) with a constant pH=7.In both treatments the a

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Publication Date
Fri Aug 01 2025
Journal Name
مجلة الترجمة واللسانيات
A Linguistic Study of Russian and American Accusations over Ukraine دراسة لغوية للاتهامات الروسية والامريكية حول اوكرانيا
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This study presents a linguistic analysis of how Russian and American mainstream media and official statements deployed speech acts of accusation during the 2022 Russian invasion of Ukraine. Using Speech Act Theory (Austin, 1962; Searle, 1976) as the framework. The study analyzes 50 texts of English-language official statements and media headlines from both sides. In this research utterances are categorized into assertives, expressives, directives, commissives, and declarations, and analyzes their pragmatic force in shaping narratives. The analysis reveals contrasts in tone and rhetorical strategy: U.S. officials and media overwhelmingly use assertive accusations and expressive condemnations to morally indict Russia, while Russian counterpa

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Publication Date
Thu Oct 27 2022
Journal Name
Molecules
An insight into geometries and catalytic applications of CeO2 from a DFT outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as

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Publication Date
Wed Oct 27 2021
Journal Name
Molecules
An Insight into Geometries and Catalytic Applications of CeO2 from a DFT Outlook
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Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO2), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres. This comprehensive review offers valuable perceptions into the crystal structure, fundamental properties, and reaction mechanisms that govern the well-established surface-assisted reactions over ceria. The activity, selectivity, and stability of ceria, either as a stand-alone catalyst or as

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Publication Date
Wed Jan 30 2013
Journal Name
Al-kindy College Medical Journal
Over expression of Her- 2 neu in ovarian surface epithelial carcinoma in a sample of Iraqi patient at Al-kindy Teaching Hospital.
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Background: Although expression of the HER-
2/neuoncogene may be of some prognostic importance
in advanced ovarian cancer, its role in early-stage
disease has not been established. The current study
examined the prevalence and significance of HER-
2/neu expression in different grades of different types
of surface epithelial ovarian carcinoma.
Methods: Thirty eight female patients with surface
epithelial ovarian cancer were included in this study.
The blocks of corresponding formalin fixed, paraffinembedded
ovarian biopsies were retrieved from the
archives and hematoxylin-eosin slides of each ovarian
biopsy were reviewed and marked their grades of
differentiation , then a new sections from each sampl

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Publication Date
Fri Feb 01 2019
Journal Name
Meta Gene
Cytokine gene variations and their impact on serum levels of IFN-γ, IL-2, IL-4, IL-10 and IL-12 among Iraqi Arabs
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Publication Date
Tue Sep 02 2025
Journal Name
Journal Of Composites Science
Numerical Evaluation of Embedded I-Section Strengthening in Axially Loaded Composite Concrete-Filled Stainless Steel Tubes
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To enhance the structural performance of concrete-filled steel tube (CFST) columns, various strengthening techniques have been proposed, including the use of internal steel stiffeners, external wrapping with carbon fiber-reinforced polymer (CFRP) sheets, and embedded steel elements. However, the behavior of concrete-filled stainless-steel tube (CFSST) columns remains insufficiently explored. This study numerically investigates the axial performance of square CFSST columns internally strengthened with embedded I-section steel profiles under biaxial eccentric loading. Finite element (FE) simulations were conducted using ABAQUS v. 6.2, and the developed models were validated against experimental results from the literature. A comprehen

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Publication Date
Mon Oct 01 2012
Journal Name
Iraqi Journal Of Physics
Structural and morphological study of nanostructured n-type silicon
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In this study, investigations of structural properties of n-type porous silicon prepared by laser assisted-electrochemical etching were demonstrated. The Photo- electrochemical Etching technique, (PEC) was used to produce porous silicon for n-type with orientation of (111). X-ray diffraction studies showed distinct variations between the fresh silicon surface and the synthesized porous silicon surfaces. Atomic force microscopy (AFM) analysis was used to study the morphology of porous silicon layer. AFM results showed that root mean square (RMS) of roughness and the grain size of porous silicon decreased as etching current density increased. The chemical bonding and structure were investigated by using fourier transformation infrared spec

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