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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
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Performance Evaluation of Mobility Models over UDP Traffic Pattern for MANET Using NS-2
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  The current study presents the simulative study and evaluation of MANET mobility models over UDP traffic pattern to determine the effects of this traffic pattern on mobility models in MANET which is implemented in NS-2.35 according to various performance metri (Throughput, AED (Average End-2-end Delay), drop packets, NRL (Normalize Routing Load) and PDF (Packet Delivery Fraction)) with various parameters such as different velocities, different environment areas, different number of nodes,  different traffic rates, different traffic sources, different pause times and different simulation times .  A routing protocol.…was exploited AODV(Adhoc On demand Distance Vector) and RWP (Random Waypoint), GMM (Gauss Markov Model), RPGM (Refere

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Publication Date
Tue Sep 08 2020
Journal Name
Baghdad Science Journal
The Suggested Reciprocal Relationship between Maximum, Minimum and Optimum Usable Frequency Parameters Over Iraqi Zone
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In this work, the relationship between the ionospheric parameters (Maximum Usable Frequency (MUF), Lowest Usable Frequency (LUF) and Optimum working Frequency (OWF)) has been studied for the ionosphere layer over the Iraqi zone. The capital Baghdad (44.42oE, 33.32oN) has been selected to represent the transmitter station and many other cities that spread over Iraqi region have represented as receiver stations. The REC533 communication model considered as one of the modern radio broadcasting version of ITU has been used to calculate the LUF parameter, while the MUF and OWF ionospheric parameters have been generated using ASAPS international communication model which represents one of the most advanced  and accurate HF sky wave prop

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Scopus (10)
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Publication Date
Tue Sep 08 2020
Journal Name
Baghdad Science Journal
The Suggested Reciprocal Relationship between Maximum, Minimum and Optimum Usable Frequency Parameters Over Iraqi Zone
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In this work, the relationship between the ionospheric parameters (Maximum Usable Frequency (MUF), Lowest Usable Frequency (LUF) and Optimum working Frequency (OWF)) has been studied for the ionosphere layer over the Iraqi zone. The capital Baghdad (44.42oE, 33.32oN) has been selected to represent the transmitter station and many other cities that spread over Iraqi region have represented as receiver stations. The REC533 communication model considered as one of the modern radio broadcasting version of ITU has been used to calculate the LUF parameter, while the MUF and OWF ionospheric parameters have been generated using ASAPS international communication model which represents one of the most advanced  and

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Scopus (10)
Crossref (3)
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Publication Date
Sun Jun 20 2021
Journal Name
Baghdad Science Journal
Investigating the Aerodynamic Surface Roughness Length over Baghdad City Utilizing Remote Sensing and GIS Techniques
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This study calculated the surface roughness length (Zo), zero-displacement length (Zd) and height of the roughness elements (ZH) using GIS applications. The practical benefit of this study is to classify the development of Baghdad, choose the appropriate places for installing wind turbines, improve urban planning, find rates of turbulence, pollution and others. The surface roughness length (Zo) of Baghdad city was estimated based on the data of the wind speed obtained from an automatic weather station installed at Al-Mustansiriyah University, the data of the satellite images digital elevation model (DEM), and the digital surface model (DSM), utilizing Remote Sensing Techniques. The study area w

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Scopus (9)
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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Global Pharma Technology
Calculation of Stabilization Energy of Tetrahedrane with its Nitrogen Substituted Derivatives by DFT Method and Driving an Empirical Relation Connect it with Charge Functions of the Molecule
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In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.

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Publication Date
Fri Jun 01 2012
Journal Name
Journal Of The College Of Languages (jcl)
A Stylistic Study of English Aphorisms of “Life and Death”
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In this paper , some of lexical stylistic , syntactical stylistic  devices , and one phonetic stylistic device are going to be illustrated in the study of the aphorisms of “life and death” . These stylistic  devices are parallelism , hyperbole , alliteration , meiosis , irony , oxymoron , cliché , litotes , metalepsis , and loose sentences.  This paper aims at identifying the functions and the  frequencies of these devices. These stylistic devices make one speech and writing more interesting and help to get the attention of readers/ listeners

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Publication Date
Sat Feb 09 2019
Journal Name
Journal Of The College Of Education For Women
A Study of the Problems of Learning and Translating Idioms
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Idioms are a very important part of the English language: you are told that if you want to go far (succeed) you should pull your socks up (make a serious effort to improve your behaviour, the quality of your work, etc.) and use your grey matter (brain).1 Learning and translating idioms have always been very difficult for foreign language learners. The present paper explores some of the reasons why English idiomatic expressions are difficult to learn and translate. It is not the aim of this paper to attempt a comprehensive survey of the vast amount of material that has appeared on idioms in Adams and Kuder (1984), Alexander (1984), Dixon (1983), Kirkpatrick (2001), Langlotz (2006), McCarthy and O'Dell (2002), and Wray (2002), among others

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Synthesis of Bimetallic Au–Pt / TiO2 Catalysts as an Efficient Catalyst for the Photodegradation of Crystal Violet Dye
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     Bimetallic Au –Pt catalysts supporting TiO2 were synthesised using two methods; sol immobilization and impregnation methods. The prepared catalyst underwent a thermal treatment process at 400 C, while the reduction reaction under the same condition was done and the obtained catalysts were identified with transmission electron microscopy (TEM) and energy-dispersive spectroscopy (EDS). It has been found that the prepared catalysts have a dimension around 2.5 nm and the particles have uniform orders leading to high dispersion of platinum molecules .The prepared catalysts have been examined as efficient photocatalysts to degrade the Crystal violet dye under UV-light. The optimum values of Bimetallic Au –

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Publication Date
Wed Jun 30 2010
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Effect of the Forming Conditions in the Production of Gamma Alumina Catalyst Support on the Crushing Strength Property
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An investigation was conducted for the determination of the effects of the forming conditions in the production of Gamma Alumina catalyst support on the crushing strength property. Eight variables were studied , they are ;binder content which is the sodium silicate , Solvent content which is the water, speed of mixing , time of mixing, drying temperature , drying time , calcinations temperature and the calcinations time
Design of the experiments was made by using the response Surface method in Minitab 15 software which supply us 90 experiments .
The results of this investigation show that the crushing strength for the dried Gamma alumina extrudate was affected by the drying temperature and the drying time only and there is no inter

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Publication Date
Thu Jun 01 2023
Journal Name
Journal Of Composite Materials
Fabrication and characterization of bioactive composite: A pilot study
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The increasing requirement and use of dental implant treatments has rendered dental implantology indispensable in dentistry. The aim of this study is to determine the optimum concentration of calcium silicate to be incorporated into a polyetherketoneketone (PEKK) matrix used as an implant material to enhance the bioactivity and mechanical properties of the composite compared with unmodified PEKK. In this study, different weight percentage (wt%) of micro-calcium silicate (m-CS) is incorporated into PEKK with ethanol as a binder. Subsequently, the mixture is dried in a forced convection oven at 120°C and poured into customized molds to fabricate a bioactive composite via compression molding (310°C, 15 MPa, and 20 min holding time

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Scopus (6)
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