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Reaction pathways and transition states of the C-C and C-H bond cleavage in the aromatic pyrenemolecule - A Density Functional study
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The activation and reaction energies of the C-C and C-H bonds cleavage in pyrene molecule are calculated applying the Density Functional Theory and 6-311G Gaussian basis. Different values for the energies result for the different bonds, depending on the location of the bond and the structure of the corresponding transition states. The C-C bond cleavage reactions include H atom migration, in many cases, leading to the formation of CH2 groups and H-C≡C- acetylenic fragments. The activation energy values of the C-C reactions are greater than 190.00 kcal/mol for all bonds, those for the C-H bonds are greater than 160.00 kcal/mol. The reaction energy values for the C-C bonds range between 56.497 to 191.503 kcal/mol. As for the C-H cleavage reactions the activation energies range from 163.535 to 165.116 kcal/mol, the reaction energies are nearly constant, 117.500kcal/mol. The geometries of the transition states and reaction products are discussed too.

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Publication Date
Wed Mar 30 2022
Journal Name
Iraqi Journal Of Science
1-D Simulation of Ultrafast-Pulsed Laser into Nano-Sized Multilayered Structure (Ni81Fe19/Cu/YIG/GGG) for Memory Device Applications
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     Spintronic offers a solution by exploiting spin instead of electron charge since spin current propagation can occur in principle without dissipation. One of the applications involve within this project for storage media is heat-assisted magnetic recording (HAMR). The objective of this study is to simulate the behavior of thermal gradient to generate a pure spin current using an ultrafast femtosecond (fs) laser in a nano-sized  multilayered structure of (Al2O3/Ni81Fe19 (Py)/Cu/Y3Fe5O12 (YIG)/Gd3Ga5O12 (GGG)) at room temperature. A ferromagnetic/spacer/magnetic insulator nano-sized multilayered is the proposed structure f

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Publication Date
Fri Nov 24 2023
Journal Name
Iraqi Journal Of Science
Using Ultrasonic Technique to Measure Some Petrophysical Properties of Yamama Formation at Ratawi-7 Oil Well Core Samples, Southern Iraq
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Twenty nine core samples were taken from Ratawi 7 Oil well according to the presence of oil in formation and availability of core samples. This well is located in the province of Basra/southern Iraq. The samples were collected from Yamama Formation. The core samples are taken from the well at different depths, ranging between (3663m-3676m). The range of Vp for these core samples is (668-4017 m/sec) and its average is (1779 m/sec), While the range of Vs is (291-1854 m/sec) and its average is (796 m/sec). In the current study the ultrasonic method is conducted to measure Vp, Vs as well as some petrophysical properties for core samples and some elastic moduli such as (Young's modulus, Bulk modulus, Shear modulus, Poisson's ratio and Lame's

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Publication Date
Sat Dec 30 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Sy nthesis of Some New Schifrs-Bases Derived From 2-(4-m ethoxy phenyl)-5- (4-amino phenyl)-1,3,4-0xadiazole
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A new compound  2-(4-methoxyphcnyl)-5-(4-aminophenyl)-1,3,4-

oxadiazole (VI) was prepared by intramol ecular condensation reaction followed  by elimination  of some simple  moieties such  as IhO  and HCI by using  POCI3 with acid hydrazide. A series of new Shiffs­

bases 2-(4-methoxyphenyl)-5-[4(4:alkoxybenzoyloxy) benzylidene amino phenyl] I,3,4-oxadia:t.ole (VII].was synthesized from treatment

of oxadiazole derivative [VI] with an appropriate  aromatic aldehyde

(IU). Struct\lfe of the resulting products have been ascertaim:d by their melting pointS, elemental analysis ( some of them) and spectral data.

 

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Publication Date
Sun Mar 06 2022
Journal Name
Nature Environment And Pollution Technology
Green Synthesis Of Bimetallic Iron/Copper Nanoparticles Using Ficus Leaves Extract For Removing Orange G(OG) Dye From Aqueous Medium
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This study shows that it is possible to fabricate and characterize green bimetallic nanoparticles using eco-friendly reduction and a capping agent, which is then used for removing the orange G dye (OG) from an aqueous solution. Characterization techniques such as scanning electron microscopy (SEM), Energy Dispersive Spectroscopy (EDAX), X-Ray diffraction (XRD), and Brunauer-Emmett-Teller (BET) were applied on the resultant bimetallic nanoparticles to ensure the size, and surface area of particles nanoparticles. The results found that the removal efficiency of OG depends on the G‑Fe/Cu‑NPs concentration (0.5-2.0 g.L-1), initial pH (2‑9), OG concentration (10-50 mg.L-1), and temperature (30-50 °C). The batch experiments showed

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Publication Date
Tue Oct 30 2018
Journal Name
Acs Omega
Catalytic Hydrogenation of <i>p</i>-Chloronitrobenzene to <i>p</i>-Chloroaniline Mediated by γ-Mo<sub>2</sub>N
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Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Antimicrobial Effect of Eco- Friendly Silver Nanoparticles Synthesis by Iraqi Date Palm (Phoenix dactylifera) on Gram-Negative Biofilm-Forming Bacteria
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Date palm silver nanoparticles are a green synthesis method used as antibacterial agents. Today,
there is a considerable interest in it because it is safe, nontoxic, low costly and ecofriendly. Biofilm bacteria
existing in marketed local milk is at highly risk on population health and may be life-threatening as most
biofilm-forming bacteria are multidrug resistance. The goal of current study is to eradicate biofilm-forming
bacteria by alternative treatment green synthesis silver nanoparticles. The biofilm formation by bacterial
isolates was detected by Congo red method. The silver nanoparticles were prepared from date palm
(khestawy) fruit extract. The formed nanoparticles were characterized with UV-Vis

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Publication Date
Wed Dec 13 2017
Journal Name
Al-khwarizmi Engineering Journal
Using Activated Carbon developed from Iraqi Date Palm Seeds as Permeable Reactive Barrier for Remediation of Groundwater Contaminated with Copper
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The possibility of using activated carbon developed from date palm seeds wastes as a permeable reactive barrier (PRB) to remove copper from polluted shallow groundwater was investigated. The activated carbon has been developed from date palm seeds by dehydrating methods using concentrated sulfuric acid. Batch tests were performed to characterize the equilibrium sorption properties of new activated carbon in copper-containing aqueous solutions, while the sandy soil (aquifer) was assumed to be inert. Under the studied conditions, the Langmuir isotherm model gives a better fit for the sorption data of copper by activated carbon than other models. At a pilot scale, One-dimensional column experiments were performed, and an integrated model ba

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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Engineering
DEVELOPING LAMINAR MIXED CONVECTION HEAT TRANSFER THROUGH VERTICAL CONCENTRIC ANNULI WITH ADIABATIC INNER CYLINDER
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Theoretical and experimental investigations have been carried out on developing laminar
combined free and forced convection heat transfer in a vertical concentric annulus with uniformly
heated outer cylinder (constant heat flux) and adiabatic inner cylinder for both aiding and opposing
flows. The theoretical investigation involved a mathematical modeling and numerical solution for
two dimensional, symmetric, simultaneously developing laminar air flows was achieved. The
governing equations of motion (continuity, momentum and energy) are solved by using implicit
finite difference method and the Gauss elimination technique. The theoretical work covers heat flux
range from (200 to 1500) W/m2, Re range from 400 to 2000 an

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Publication Date
Sat Apr 13 2024
Journal Name
مجلة واسط للعلوم الریاضیة
تمرينات تنافسية لتطوير التوافق والتوازن وتأثيرها في مهارة التصويب السلمي للاعبات كرة السلة دون (18) سنة
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Shooting skill in basketball is one of the most important offensive skills and the final stage of the team's attack and the culmination of all skills in which points are scored, including the skill of peaceful shooting. The research aims to prepare competitive exercises and understand the impact of competitive exercises on developing coordination and balance for basketball players under 18 years old. The researcher used the experimental method with the single experimental group approach, including the research community of female athletes in the public directorates of education in Baghdad, totaling (6) directorates and (72) players. The research sample was selected intentionally, consisting of female athletes in the sports activity of the D

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Publication Date
Tue Mar 30 2021
Journal Name
College Of Islamic Sciences
Divine orders Divine orders directed to his prophets (peace be upon them): Divine orders directed to his prophets (peace be upon them)
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ملخص البحث:

    ان الله تعالى هو الذي خلق جميع المخلوقات ، والذي بيده الموت والحياة وان كل هذه المخلوقات تحتاج الى اوامر ، وهذه الاوامر الالهية وجهها الله لعبادة بوساطة انبياءه ( عليهم السلام) فكانوا هم اول المستسلمين والمنقادين لأوامره ، فجاءت الآيات الكريمة مخاطبة للأنبياء واقوامهم بشكل عام ولنبينا محمد (r) بشكل خاص.

اما عن المضمون البحثي فقد جاءت مادته مقسمة الى ثل

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