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Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.

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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
Tue Oct 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Determination of the lot size using the Wagner-Whitin algorithm under the Constraint Theory / Case Study of Diyala Public Company
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         International companies are striving to reduce their costs and increase their profits, and these trends have produced many methods and techniques to achieve these goals. these methods is heuristic and the other Optimization.. The research includes an attempt to adapt some of these techniques in the Iraqi companies, and these techniques are to determine the optimal lot size using the algorithms Wagner-Whitin under the theory of constraints. The research adopted the case study methodology to objectively identify the problem of research, namely determining lot size optimal for each of the products of electronic measurement laboratory in Diyala and in light of the bottlenecks in w

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Global Pharma Technology
Analytical Study for the Ability of Some Polymers to Gain Transitional Elements Ionsions in Different Temperature, PH Acidity Functional and Time Situations
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The compound [K1] was synthesized from the reaction of dichloromethane with linear alkyl benzene (Lab9) using ethanol as a solvent, and from(chloro methyl)-4-nonylbenzene) [K1] it was possible to synthesize the compound Z(4-(nonan-3-yl)phenyl) methane amine) [K2] containing the amine group by synthesized from [K2] reaction with appropriate phenolic aldehydes and using Ethanol as a solvent in the preparation of vinyl chloride4-(((4-nonylbenzyl)imino)methyl)phenol-4-(((4-nonylbenzyl)imino methyl)benzene-1,3diol) [K3-K4] bases has been used. Preparation of a number of Phenolic polymers4-(2- hydroxy-3.5-dimethylbenzyl)-2-methyl-6-(((4-4-(2hyroxy-3, 5-dimethylbenzyl)-2-methyl-6(((4 nonylbenzyl) imino) methyl) benzene-phenolnonylbenzyl) imino) me

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Publication Date
Sun Feb 01 2026
Journal Name
Journal Of Physical Education
Consecutive Case Study of Detraining On Some Functional, Physical, Body and Compound Skills Variables In Advance Basketball Players
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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Comparison Study between Iraqi Conditions of Contract and FIDIC Conditions- The Red Book
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Reconstruction in Iraq requires coherent legitimate frameworks that are able to detail obligations, rights and responsibilities of the parties participating in reconstruction projects, regardless their type or delivery system.
Conditions of Contract can be considered an important component of these frameworks. This paper investigates flexibility and appropriateness of the application of Iraqi conditions of contract in reconstruction projects. These conditions were compared to FIDIC Conditions. The objective wasn't comparing individual clauses, but rather exploring the principles and philosophy laying behind each conditions, and to what extent each conditions care about realizing equity between main contract parties. Validity of applic

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Publication Date
Tue Nov 01 2022
Journal Name
Alexandria Engineering Journal
Batch and continuous study of one-step sustainable green graphene sand hybrid synthesized from Date-syrup for remediation of contaminated groundwater
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Publication Date
Sun Mar 03 2024
Journal Name
Buildings
Reduced Volume Approach to Evaluate Biaxial Bubbled Slabs’ Resistance to Punching Shear
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The bubbled slab, a type of reinforced concrete (RC) slab with plastic voids, is an innovative design that employs a biaxial distribution of voiding formers within the slab to reduce the slab’s self-weight while preserving a load-carrying capacity that is approximately comparable to that of solid slabs. This paper presents a new approach for figuring out the effective critical shear perimeter of voided slabs using the reduced-volume concept of concrete. This approach aims to reduce the coefficient of variation of the current design standards, namely the ACI 318-19 and Eurocode 2, for assessing the slabs’ resistance to punching shear. Our experimental program investigated the impact of voiding former patterns and the location of

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Publication Date
Fri Aug 20 2021
Journal Name
European Journal Of Molecular & Clinical Medicine
Comparative study of obesity between men and women: Review
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Obesity is disorder in a foremost nutritional health it’s developed with countries developing. Also is known as increasingin fat accumulation that lead toproblem in health, besidesmay coin one of the reasons lead toloss of life,the obesity not effect on adults just but effect onoffspringand juveniles. In some ofinhabitants the incidence of obesity is superior in female than in male; on the other hand, the variation degree of the between the genderdifferby country.Obesity is generally measured by body mass index and waist circumference, Obesity are classified according to body mass index into:Pre obesity sort 1 : (25 - 29.9) kg/m2, Obesity sort 2 : (30 - 34.9 kg/m2) and extreme obesity sort 3: (40 kg/m2) or greater. Obesity is described by

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Publication Date
Sun Dec 30 2007
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
The Effect of Photo-Initiated Oxidation on Mechanical Properties of High Density Polyethylene / Linear Low Density Polyethylene Blends
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The long – term behaviour of polyethylene products used out doors is affected by weathering. In the present work,
weathering test was carried out to find the effect of the environment conditions on the mechanical properties of
HDPE/LLDPE blends with different weight percents (0, 15, 30, and 45 %) relative to the LLDPE by increasing the
exposure times to (100, 150, 200, 250, 300) hr.
A series of tests (destructive), tensile, impact and hardness were carried out on the prepared samples, the results
obtained declare the changes on the material behaviour from ductile to brittle and the polymer shows a decline in the
mechanical properties with increasing the exposure times.
In the present work empirical equations were r

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Publication Date
Fri Sep 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetics and Activation Complex Thermodynamic Study of the Acidity Removal of Oleic Acid via Esterification Reaction on Commercial 13X Zeolite
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   The study involved the removal of acidity from free fatty acid via the esterification reaction of oleic acid with ethanol. The reaction was done in a batch reactor using commercial 13X zeolite as a catalyst. The effects of temperatures (40 to 70 °C) and reaction time (up to 120 minutes) were studied using 6:1 mole ratio of pure ethanol to oleic acid and 5 wt. % of the catalyst. The results showed that acid removed increased with increasing temperature and reaction time. Also, the acidity removal rises sharply during the first reaction period and then changes slightly afterward. The highest acidity removal value was 67 % recorded at 110 minutes and 70 °C. An apparent homogeneous reversible reaction kinetic model has been proposed a

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