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Influence of the variation in the Hubbard parameter (<i>U</i>) on activation energies of CeO<sub>2</sub>-catalysed reactions
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Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO2) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO2-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetylene over the CeO2(111) surface. Overall, we find that both activation and reaction energies positively correlate with the increase in the U value. In addition to benchmarking against more accurate theoretical methodologies, we suggest that U values are better optimized against kinetics modelling of experimentally observed profiles of products from the catalytic-assisted system of reactions.

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Publication Date
Wed Jan 19 2022
Journal Name
Iraqi Journal Of Science
Synergistic effect of biosynthesized silver nanoparticles with antibiotics against multi-drug resistance bacteria isolated from children with diarrhoea under five years
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Isolation and identification of bacterial isolates were carried out according to the morphology and biochemical characteristics on one hundred and twenty stool specimens collected from children under five years old via using biochemical tests and Api 20E compact system for further confirmation. Bacterial isolates were distributed as (34.48, 20.68, 5.17,0.86) % for Escherichia coli, Salmonella typhi ,Enterobacter aerogenos, Citrobacter freundii and Hafnia alvei respectively and 9.48 % for each Proteus mirabilis, Pseudomonas aeruginosa and Klebsiella Pneumonia. As well as, 2.58% for both Shigella sonnei and Serratia marcescens. Antibiotic susceptibility test for 116 bacterial isolates was performed towards 20 antibiotics types using disk d

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Publication Date
Fri Sep 01 2023
Journal Name
Al-khwarizmi Engineering Journal
Green Fabrication and Characterization of Zinc Oxide Nanoparticles using Eucalyptus Leaves for Removing Acid Black 210 Dye from an Aqueous Medium
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This study uses an environmentally friendly and low-cost synthesis method to manufacture zinc oxide nanoparticles (ZnO NPs) by using zinc sulfate. Eucalyptus leaf extract is an effective chelating and capping agent for synthesizing ZnO NPs. The structure, morphology, thermal behavior, chemical composition, and optical properties of ZnO nanoparticles were studied utilizing FT-IR, FE-SEM, EDAX, AFM, and Zeta potential analysis. The FE-SEM pictures confirmed that the ZnO NPs with a size range of (22-37) nm were crystalline and spherical. Two methods were used to prepare ZnO NPs. The first method involved calcining the resulting ZnO NPs, while the second method did not. The prepared ZnO NPs were used as adsorbents for removing acid black 210

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Publication Date
Wed Apr 19 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Spectral Studies of Some Metal Complexes with Bis[O,O-2,3;O,O-5,6(Chlorocarboxylic Methyliden)] L-Ascorbic Acid
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 The reaction of L-ascorbic acid with the tirchloroacetic acid in the presence of potassium hydroxide gave new product Bis[O,O-2,3;O,O-5,6(chlorocarboxylicmethyliden)]Lascorbic acid (H2L) which was isolated and characterized by 1H,13C-NMR, elemental analysis (C,H,N), UV-Visible and Fourier Transform Infrared (FTIR). The complexes of the ligand (H2L) with metal ions, M+2= (Cu, Co, Ni, Cd and Hg) were synthesized and characterized by FTIR, UV-Visible, molar conductance, atomic absorption, magnetic susceptibility and the molar ratio. The analysis evidence showed the binding of the metal ions with (H2L) through the bicarboxylato group manner resulting in six-coordinated metal ion. The TLC for (H2L) and complexes showed one spot for each

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Publication Date
Sun Jun 04 2017
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Biological Activity of Schiff Bases Chelates with Mn(II),Co(II),Ni (II),Cu(II) and Hg(II)
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In this paper, some series of new complexes of Mn(II), Co(II), Ni (II) Cu(II) and Hg(II) are prepared from the Schiff bases (L1,L2). (L1) derived from 4-aminoantipyrine and O-phenylene dia mine then (L2) derived from (L1) and 2-benzoyl benzoic acid. Structural features are obtained from their elemental microanalyses, molar conductance, IR, UV–Vis, 1H, 13CNMR spectra and magnetic susceptibility. The magnetic susceptibility and UV–Vis, IR spectral data of the ligand (L1) complexes get square–planar and tetrahedral geometries and the complexes oflig and (L2) get an octahedral geometry. Antimicrobial examinations show good results in the sharing complexes.

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Publication Date
Sun Mar 01 2015
Journal Name
Baghdad Science Journal
Performance evolution of a hybrid thermal solar air conditioning system and compare it with a traditional system according to Iraq weather
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In a hybrid cooling solar thermal systems , a solar collector is used to convert solar energy into heat energy in order to super heat the refrigerant leaving the compressor, and this process helps in the transformation of refrigerant state from gaseous state to the liquid state in upper two-thirds of the condenser instead of the lower two-thirds such as in the traditional air-conditioning systems and this will reduce the energy needed to run the process of cooling .In this research two systems with a capacity of 2 tons each were used, a hybrid air-conditioning system with an evacuated tubes solar collector and a traditional air-conditioning system . The refrigerant of each type was R22.The comparison was in the amou

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Publication Date
Sun Oct 30 2022
Journal Name
Iraqi Journal Of Science
A Single Layer of Chromium Oxide Nanoparticles Films Coated with Carbon by Applying Exploding Wire Technique for Efficient Solar Selective Absorber
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    The efficiency of solar energy absorption in solar heaters is increased by the use of selective absorption coating that possesses high absorption of solar radiation in the UV-visible spectrum as well as low emission at the operating temperature in the infrared region. In this work, novel selective coatings were synthesized by improving the selectivity of chromium oxide (Cr2O3) nanoparticles by doping with carbon nanoparticles using the exploding wire technique for carbon rods by high current in suspended Cr2O3 particles. The structural properties and surface topography were studied by XRD and FE-SEM, which illustrate the carbon-coated Cr2O3 nanoparticles. The prepar

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Publication Date
Sat Mar 17 2012
Journal Name
Environmental Science And Pollution Research Volume
Equilibrium, kinetic, and thermodynamic biosorption of Pb(II), Cr(III), and Cd(II) ions by dead anaerobic biomass from synthetic wastewater
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Purpose Heavy metals are toxic pollutants released into the environment as a result of different industrial activities. Biosorption of heavy metals from aqueous solutions is a new technology for the treatment of industrial wastewater. The aim of the present research is to highlight the basic biosorption theory to heavy metal removal. Materials and methods Heterogeneous cultures mostly dried anaerobic bacteria, yeast (fungi), and protozoa were used as low-cost material to remove metallic cations Pb(II), Cr(III), and Cd(II) from synthetic wastewater. Competitive biosorption of these metals was studied. Results The main biosorption mechanisms were complexation and physical adsorption onto natural active functional groups. It is observed that

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Publication Date
Tue Jun 27 2023
Journal Name
Chemphyschem
Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and</p> ... Show More
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Publication Date
Mon Mar 29 2021
Journal Name
Journal Of Engineering
Extracting Four Solar Model Electrical Parameters of Mono-Crystalline Silicon (mc-Si) and Thin Film (CIGS) Solar Modules using Different Methods
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Experimental measurements were done for characterizing current-voltage and power-voltage of two types of photovoltaic (PV) solar modules; monocrystalline silicon (mc-Si) and copper indium gallium di-selenide (CIGS). The conversion efficiency depends on many factors, such as irradiation and temperature. The assembling measures as a rule cause contrast in electrical boundaries, even in cells of a similar kind. Additionally, if the misfortunes because of cell associations in a module are considered, it is hard to track down two indistinguishable photovoltaic modules. This way, just the I-V, and P-V bends' trial estimation permit knowing the electrical boundaries of a photovoltaic gadget with accuracy. This measure

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Publication Date
Mon Dec 20 2021
Journal Name
Baghdad Science Journal
Dosimetric Verification of Gamma Passing Rate for Head and Neck Cases Treated with Intensity Modulated Radiation Therapy (IMRT) Treatment Planning Technique
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Each Intensity Modulated Radiation Therapy (IMRT) plan needs to be tested and verified before any treatment to check its quality. Octavius 4D-1500 phantom detector is a modern and qualified device for quality assurance procedure. This study aims to compare the common dosimetric criteria 3%/3 mm with 2%/2 mm for H&N plans for the IMRT technique. Twenty-five patients with head and neck (H&N) tumor were with 6MV x-ray photon beam using Monaco 5.1 treatment planning software and exported to Elekta synergy linear accelerator then tested for pretreatment verification study using Octavius 4D-1500 phantom detector. The difference between planned and measured dose were assessed by using local and global gamma index (GI) analysis method at

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