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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
Fri Jan 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Preparation, Structural Characterization and Biological Activities of Curcumin-Metal(II)-L-3,4-dihydroxyphenylalanin (L-dopa) complexes
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In the present work, a first-row divalent d-transition metal obtained from curcumin(Curc)  and L-3,4-dihydroxyphenylalanin(L-dopa)have been synthesized which their complexes and characterized by  C.H.N, conductance, spectral methods: FT-IR, Ultra–Visible. Magneto-chemical measurements, molar conductance ΛM (1×10−3 mol/L in DMSO):36- 0.84 ohm-1.cm2.mol-1 (non-electrolyte).

The data shows that the complexes have the structure [M((II))-(Curc)-(L-dopa)] system. Electronic and magnetic data suggest an octahedral geometry for all complexes in which the (L-dopa) and curcumin act as bidentate ligands.

Curcumin coordinated to the metal ions M (II) through the lone pair of el

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Publication Date
Sun May 26 2019
Journal Name
Iraqi Journal Of Science
Hydrochemical characteristics and environmental evaluation of surface and groundwater quality at Al-Tarmiyah Area, Baghdad, Iraq
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The present study aims to assess the water quality and the hydrochemical characteristics and seasonal variation of surface water on the aspect of trace elements in Al-Tarmiyah District, Baghdad, Iraq. Ten water samples were collected, four from surface water and six from groundwater on October 2017, and on April 2018. All samples were analyzed for physiochemical parameters such as water temperature, pH, EC, TDS,TH,TSS, major ions (Ca2+, Mg2+, Na+, K+, SO42-, Cl-, and HCO3-), and nutrients (NO3-, and PO43-). In addition, samples were analyzed for trace elements that include Fe, Al, Pb, Zn, Mn, Cr,

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Green synthesis of CdS:Sn NPs by Starch as a Covering Agent and Studying its Physical Properties
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The aim of this research is to employ starch as a stabilizing and reducing agent in the production of CdS nanoparticles with less environmental risk, easy scaling, stability, economical feasibility, and suitability for large-scale production. Nanoparticles of CdS have been successfully produced by employing starch as a reducing agent in a simple green synthesis technique and then doped with Sn in certain proportions (1%, 2%, 3%, 4%, and 5%).According to the XRD data, the samples were crystallized in a hexagonal pattern, because the average crystal size of pure CdS is 5.6nm and fluctuates in response to the changes in doping concentration 1, 2, 3, 4, 5 %wt Sn, to become   4.8, 3.9, 11.5, 13.1, 9.3 nm respectively. An increase in crystal

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Publication Date
Mon Jan 01 2024
Journal Name
The Scientific World Journal
Efficient Removal of Brilliant Green Dye Using Mesoporous Attapulgite Clay: Investigating Adsorption Kinetics, Isotherms, and Mechanisms
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The study involved the effectiveness of Iraqi attapulgite (IQATP) clay as an environmentally friendly material that easily adsorbs brilliant green (BG) dye from water systems and is identified by various complementary methods (e.g., FTIR, SEM‐EDS, XRD, ICP‐OES, pHpzc, and BET), where the result reported that the IQATP specific surface area is 29.15 m2/g. A systematic analysis was selected to evaluate the impact of different effective adsorption performance variables on BG dye decontamination. These variables included IQATP dosage (0.02–0.8 g/L), solution pH (3.05–8.15), contact time (ranging from 2 to 25 min), and initial BG dye concentration from 20 to 80 mg/L. The parameter

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Publication Date
Wed Jun 29 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Constructed Wetland Units Filled with Waterworks Sludge for Remediating of Wastewater Contaminated with Congo Red Dye
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The disposal of textile effluents to the surface water bodies represents the critical issue especially these effluents can have negative impacts on such bodies due to the presence of dyes in their composition. Biological remediation methods like constructed wetlands are more cost-effective and environmental friendly technique in comparison with traditional methods. The ability of vertical subsurface flow constructed wetlands units for treating of simulated wastewater polluted with Congo red dye has been studied in this work. The units were packed with waterworks sludge bed that either be unplanted or planted with Phragmites australis and Typha domingensis. The efficacy of present units was evaluated by monitoring of DO, Temperature, COD

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Publication Date
Sun Dec 25 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Isolation of Catchin and Epigallocatchin From Iraqi Rhus coriaria By Preparative High-Performance Liquid Chromatography (PHPLC)
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 ABSTRACT

Two compounds were isolated from the fruit part of Rhus coriaria that grow wildly or cultivated in the north of Iraq. The compounds were separated by preparative high-Performance Liquid Chromatography and their structures were established based on detailed spectroscopic techniques like FTIR and LC-MS/MS.

Keywords: Rhus coriaria, Preparative HPLC, LC-MSMS, FTIR

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Publication Date
Wed Apr 01 2020
Journal Name
Isa Transactions
Design of a Complex fractional Order PID controller for a First Order Plus Time Delay system
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Publication Date
Tue Sep 25 2018
Journal Name
Iraqi Journal Of Science
Hysterothylacium Persicum (Nematoda: Raphidascarididae) Parasite of Orangespotted Grouper Epinephelus coioides (Forsskål, 1775) Iraqi Marine Water Fishes
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Hysterothylacium  is one of the most important nematode parasites parasitizing fish, and it's the most diverse species nematodes of marine parasites, these species attach to the intestinal wall via their mouth lips adaptation. In the present study, seven out of 56 fish specimens (12.5 %) were found to be infected by the adult worms of Greasy grouper fishes Orangespotted  grouper Epinephelus coioides (Forsskål, 1775)from locations of marine coastal water, Arabian Gulf, Iraq. A new recorded of Hysterothylacium spp. collected are morphologically described, genetically and  Sccaning Electron Microscope (SEM)  images for new systematic observations, on dorsal labium, su

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Structural and Optical Properties of Cobalt-Doped Zinc Oxide Thin Films Prepared By Spray Pyrolysis Technique
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Undoped and Co-doped zinc oxide (CZO) thin films have been prepared by spray pyrolysis technique using solution of zinc acetate and cobalt chloride. The effect of Co dopants on structural and optical properties has been investigated. The films were found to exhibit maximum transmittance (~90%) and low absorbance. The structural properties of the deposited films were examined by x-ray diffraction (XRD). These films, deposited on glass substrates at (400? C), have a polycrystalline texture with a wurtzite hexagonal structure, and the grain size was decreased with increasing Co concentration, and no change was observed in lattice constants while the optical band gap decreased from (3.18-3.02) eV for direct allowed transition. Other parameters

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Publication Date
Sun Jun 27 2021
Journal Name
Iraqi National Journal Of Nursing Specialties
Detection of Depression among Nurses Providing Care for Patients with COVID-19 at Baqubah Teaching Hospital
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Objectives: The present study aims at detecting the depression among nurses who provide care for infected patients with corona virus phenomenon and to find out relationships between the depression and their demographic characteristics of age, gender, marital status, type of family, education, and years of experience of nurses in heath institutions, infection by corona virus, and their participation in training courses.
Methodology: A descriptive study is established for a period from October 10th, 2020 to April 15th, 2021. The study is conducted on a purposive (non-probability) sample of (100) nurse who are providing care for patients with COVID-19 and they are selected from the isolation wards. The instrument of the study is develope

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