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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
Fri Sep 15 2017
Journal Name
كلية الاداب جامعة بغداد
A Contrastive study of ‘Inversion ‘ in Modern English and Modern Arabic Poetry
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The present paper respects 'inversion' as a habit of arranging the language of modern English and Arabic poetry . Inversion is a significant phenomenon generally in modern literature and particularly in poetry that it treats poetic text as it is a violator to the ordinary text. The paper displays the common patterns and functions of inversion which are spotted in modern English and Arabic poetry in order to show aspects of similarities and differences in both languages. It concludes that inversion is most commonly used in English and Arabic poetry in which it may both satisfy the demands of sound correspondence and emphasis. English and Arabic poetic languages vary in extant to their manipulation of inverted styles as they show changeable f

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Publication Date
Thu Oct 01 2020
Journal Name
Journal Of Engineering
A Study of Fluctuation and Expansion Ratios for Gas-Solid Fluidized Columns
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The fluctuation and expansion ratios have been studied for cylindrical gas-solid fluidized columns by using air as fluidizing medium and Paracetamol as the bed material. The variables were the column diameter (0.0762, 0.15, and 0.18 m), static bed height (0.05, 0.07, and 0.09 m), and air velocity to several times of minimum fluidization velocity. The results showed that both the fluctuation and expansion ratios had a direct relation with air velocity and an inverse one with column diameter and static bed height. A good agreement was between the experimental results and the calculated values by using the correlation equations from the literature.

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Publication Date
Sun Feb 20 2022
Journal Name
Papers In Physics
Electronic and optical properties of nickel-doped ceria: A computational modelling study
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Cerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the eect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,

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Publication Date
Sat Jan 01 2011
Journal Name
Al-mustansiriyah Journal Of Science
TMA and DSC study of molded and annealed polyester: a thermal expansion and crystallization evaluation
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Thermomechanical analysis (TMA) and differential scanning calorimetry (DSC) are used to investigate the effect of molding and annealing of polyester on the behavior of thermal expansion and crystallization since these factors play role in the reprocessing or recycling of the polymer. The dynamic mode of the TMA provides enhanced characterization information about the polyester since it separates the transitions into reversible and irreversible signals, and also reveals the progress of the amorphous regions as the polyester loses strength with the increasing temperature approaching melting. Slow cooling after annealing brings crystallization that may be attributed to molecular chain straightening due to orientation.

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Cu(I)-Folic Acid Complex A Theoretical and Experimental Study
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Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.

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Publication Date
Fri Jul 31 2026
Journal Name
Al-adab Journal
Western Hermeneutics and Heritage: A Contemporary Study in the Debate of Understanding and Horizon.
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Publication Date
Wed Sep 30 2020
Journal Name
College Of Islamic Sciences
Arabization and its contemporary applications A jurisprudential study of the provisions and certifications of Arabization and migration
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The place in which the person lives and his geographical and social environment have a great impact on building his personality, belief and culture, Islam has alerted the importance of the Muslim to make sure to choose the appropriate place in which he resides and dwells in that it is compatible with his religion and belief in order to ensure communication with Islamic knowledge in a way that enhances his belief Arabization occurs when a person makes himself an Arab by living the life of the Bedouins, and creates the morals of the Bedouins from the inhabitants of the Badia with its harshness, cruelty, ignorance and lack of understanding in religion and far from the sources of knowledge of Islamic knowledge. Blasphemy and polytheism, and

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Publication Date
Fri Jun 01 2018
Journal Name
Journal Of The College Of Languages (jcl)
A Pragmatic Study of English Honorific Forms
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         It is axiomatic that languages mirror  the world view of their users. Manipulating honorific forms  among people inevitably reflects this truth . Honorifics are conventionalized forms or expressions  manifested in all the world's languages and  are used to  express the social status of the participants in the verbal interaction and to convey indications like politeness and respect  . English is no exception. However the question is what exactly creates these forms and their meanings. Although  honorifics have been extensively researched from a grammatical and semantic  angle  , yet they haven’t received that significant  attention  i

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Publication Date
Wed Jan 15 2020
Journal Name
Arab World English Journal
A Study of Irony in Political Discourse
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Publication Date
Tue Aug 02 2022
Journal Name
Journal Of Legal Sciences
Expropriation of foreign investments - a comparative study
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The right to property is one of the most prominent and most important of the fundamental rights that the individual enjoys, whether national or foreign, both of them have their own private property that may not be affected except for the requirements of the country's economic development or what is known as the public benefit, and the Iraqi legislator did not specify what is meant by the removal of foreign investment. Of the bilateral international agreements (BITS), as it determined its terms and methods, the properties of foreign investors may be expropriated in a direct and indirect way.

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