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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 Mar 02 2023
Journal Name
8th Engineering And 2nd International Conference For College Of Engineering – University Of Baghdad: Coec8-2021 Proceedings
Using WO3/AlPO4 as a solid catalyst for the transesterification of waste edible oils
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AlPO4 catalysts supported with WO3 were prepared by impregnating the catalysts with ammonium metatungstate. The catalysts were checked by X-ray Diffraction (XRD), AFM, and SEM; also, the catalysts analysis was done by X-Ray (EDX). Finally, the N2 adsorption-desorption was used to measure the pore volume and surface area of the catalyst. The prepared catalyst has a surface area of 185.83 m2/g, pore volume of 0.645 cm3/g at a calcination temperature of 500°C for 3 hrs, and particle size of AlPO4 with an average of 35.36 nm. Transesterification of edible oil using WO3/AlPO4 was performed, it was observed that WO3/AlPO4 catalysts give high conversion of edible oil, and this is attributed to the high surface area, smaller particle size, and the

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Publication Date
Wed Jul 01 2020
Journal Name
International Journal Of Business Data Communications And Networking
Simulated Performance of SCTP and TFRC Over MANETs
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Mobile ad-hoc networks (MANETs) are composed of mobile nodes communicating through wireless medium, without any fixed centralized infrastructure. Providing quality of service (QoS) support to multimedia streaming applications over MANETs is vital. This paper focuses on QoS support, provided by the stream control transmission protocol (SCTP) and the TCP-friendly rate control (TFRC) protocol to multimedia streaming applications over MANETs. In this study, three QoS parameters were considered jointly: (1) packet delivery ratio (PDR), (2) end-to-end delay, (3) and throughput. Specifically, the authors analyzed and compared the simulated performance of the SCTP and TFRC transport protocols for delivering multimedia streaming over MANETs.

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Publication Date
Wed Jul 01 2015
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
GEOSTATISTICAL ANALYSIS AND MAPPING OF OZONE OVER IRAQ
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    The Ozone Monitoring Instrument (OMI) measures the reflected solar radiation in the ultraviolet and visible part in the spectral range that is between 270 and 500 nm, using two channels with a spectral resolution of about 0.5 nm. Ground-level tropospheric ozone is one of the air pollutants of most concern. In the troposphere, near the Earth's surface, human activities lead to ozone concentrations several times higher than the natural background level. To evaluate the ozone distribution over Iraq, the ozone data from OMI were analyzed using geostatistical techniques. Theoretical spherical models provided the best fit for all monthly experimental variograms. The parameters of these variograms (sill, range and nugget) wer

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Publication Date
Wed Oct 24 2018
Journal Name
Chemistry Of Materials
Oxidant or Catalyst for Oxidation? A Study of How Structure and Disorder Change the Selectivity for Direct versus Catalytic Oxidation Mediated by Manganese(III,IV) Oxides
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Structure type and disorder have become important questions in catalyst design, with the most active catalysts often noted to be “disordered” or “amorphous” in nature. To quantify the effects of disorder and structure type systematically, a test set of manganese(III,IV) oxides was developed and their reactivity as oxidants and catalysts tested against three substrates: methylene blue, hydrogen peroxide, and water. We find that disorder destabilizes the materialsthermodynamically, making them stronger chemical oxidantsbut not necessarily better catalysts. For the disproportionation of H2O2 and the oxidative decomposition of methylene blue, MnOx-mediated direct oxidation competes with catalytically mediated oxidation, making the most

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Publication Date
Sun Apr 14 2019
Journal Name
International Journal Of Pharmaceutical Research
Synthesis, Characterization and Antibacterial of Some New 4,4-(pyridine-2,6-diylbis(1,3,4-oxadiazole-5,2-diyl))bisphenol Polymer
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4, 4s (pyridine 2, 6 diylbis (1, 3, 4 oxadiazole 5, 2 diyl)) bisphenol monomer (3) was synthesized from cyclization of Ns2, Ns6 bis (4 hydroxybenzylidene) pyridine 2, 6 dicarbohydrazide (2) in the presence of bromine in glacialacetic acid. Newly five polymers (P1P5) were synthesized from reaction bis 1, 3, 4 oxadiazole bisphenolmonomer with five different di acid chloride. The antibacterial activity of the synthesized polymers was screened against gram positive and gram negative bacteria. Polymers P4 and P5 exhibited significant antibacterial against all microorganisms, as well these polymers showed highest antifungal activity.

Publication Date
Wed Mar 31 2021
Journal Name
Indones. J. Chem.,
Synthesis and DFT Study of the Complexation of Schiff Base Derived Curcumin and L-Tyrosine with Al(III), Ag(I), and Pb(II) Metal Ions
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The multi-dentate Schiff base ligand (H2L), where H2L=2,2'-(((1,3,5,6)-1-(3-((l1-oxidaneyl)-l5-methyl)-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-di ene-3,5-diylidene)bis(azaneylylidene))bis(3-(4-hydroxyphenyl)propanoic acid), has been prepared from curcumin and L- Tyrosine amino acid. The synthesized Schiff base ligand (H2L) and the second ligand 1,10-phenanthroline (phen) are used to prepare the new complexes [Al(L)(phen)]Cl, K[Ag(L)(phen)] and [Pb(L)(phen)]. The synthesized compounds are characterized by magnetic susceptibility measurements, micro elemental analysis (C.H.N), mass spectrometry, molar conductance, FT-infrared, UV-visible, atomic absorption (AA), 13C-NMR, and 1H-NMR spectral studies. The characterization of the

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Publication Date
Fri Apr 01 2016
Journal Name
Pediatric Dental Journal
Retrospective analysis of 1286 oral and maxillofacial biopsied lesions of Iraqi children over a 30 years period
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Objectives To determine the prevalence of oral lesions by age and gender among the pediatric population in Iraq. Materials and methods A review of the archives of the oral pathology department of Baghdad University from, 1970 Materials and Methods: A review of the archives of the oral pathology department of Baghdad University from 1970 to 2013 for all biopsies from children aged 0–15 years old. Results A total of 1286 child specimens represented 11.98% of all biopsied lesions. The pyogenic granuloma was the most frequent lesion in children, and the periapical cyst was the most frequent lesion from an odontogenic origin. The incidence of malignant lesions was higher in the 0–3 age group than other groups. Conclusions The majority of les

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Publication Date
Thu Dec 01 2022
Journal Name
Journal Of Solid State Chemistry
Stabilization of Pt nanoparticles within MOFs for selective hydrogenation of hazardous 4-nitrophenol to valuable 4-aminophenol: Confinement and synergistic effect
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Publication Date
Tue Jan 01 2013
Journal Name
Iraqi Journal Of Cancer And Medical Genetics
Apoptotic Activity of methionine γ- lyase on several cancer cell lines
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The apoptotic activity of methionine γ- lyase from Pseudomonas putida on cancer cell lines was indicated by measuring the concentration of cytochrome c in the supernatants of cell lines. The result revealed high concentration of cytochrome c in the supernatants of cancer cell lines (RD, AMGM and AMN3) respectively while the concentration of anti-apoptotic protein (Bcl-2) was very low.

Publication Date
Sun Sep 22 2019
Journal Name
Baghdad Science Journal
Geometry, and Normal Modes of Vibration (3N-6) for Di and Tetra-Rings Layer (6, 0) Linear (Zigzag) SWCNTs; A DFT Treatment
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            Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequ

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