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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
Mon Jul 07 2025
Journal Name
Iraqi Journal Of Science
Synthesis and characterization of some 2-sulphanyl benzimidazole derivatives and study of effect as corrosion inhibitors for carbon steel in sulfuric acid solution
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This research involves the synthesis of some sulphanyl benzimidazole derivatives (Ia-c), which were prepared from reaction of 2-mercaptobenzimidazole substituted benzyl halide, and structures were identified by spectral methods[FTIR, 1H-NMR and 13C-NMR].These compounds were investigated as corrosion inhibitors for carbon steel in 1M H2SO4 solution using weight loss, potentiostatic polarization methods; obtained results showed that the sulphanyl benzimidazole derivatives retard both cathodic and anodic reactions in acidic media, by virtue of adsorption on the carbon steel surface. This adsorption obeyed Langmuir’s adsorption isotherm. The inhibition efficiency of (Ia-c) ranging between (65-92) %. By using different Ib derivative conc

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Publication Date
Mon Jul 07 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of salivary levels of Proteinaceous biomarkers Matrix Metalloproteinase (MMP-8) and C-Reactive Protein (CRP) in type 2 diabetic patients with periodontitis
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Background: Diabetes mellitus is a chronic metabolic disorder of the carbohydrate, protein and fat metabolism, resulting in increased blood glucose levels. Various complications of diabetes have been described with periodontitis being added as the sixth complication of diabetes mellitus. Matrix metalloproteinase-8 (MMP-8) has been identified as major tissue-destructive enzyme in periodontal disease. MMP-8 is released from neutrophils in a latent, inactive pro form and becomes activated during periodontal inflammation by independent and/or combined actions of host-derived inflammatory mediators .C-reactive protein is a systemic marker released during the acute phase of an inflammatory response. Subjects, materials and methods: Total samples

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Publication Date
Thu Mar 01 2018
Journal Name
International Journal Of Science And Nature
EXPERIMENTAL AND THEORETICAL STUDY OF 3-BENZYL -2- MERCAPTOQUINOIZOLINE-4(3H)-ONE (BMQ) AS AN INHIBITOR OF CARBON STEEL CORROSION IN ACIDIC MEDIA
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The inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlati

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Publication Date
Thu Sep 03 2009
Journal Name
Engineering And Technology Journal
Study on the properties of composite materials produced by centrifugal casting
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سمير خلف فياض * و محسن طالب د.نوال عزت عبد اللطيف*, مجلة الهندسة والتكنولوجيا, 2010

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Publication Date
Mon Mar 07 2022
Journal Name
Journal Of Educational And Psychological Researches
The Effect of Physical Environment and Crowded Classes on Academic Achievement
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The research problem can be summarized through focusing on the environment that surrounds students and class congestion, how these factors affect directly or indirectly the academic achievement of students, how these factors affect understanding the scientific material that the student receives in this physical environment, how classroom’s components such as seats, space With which the student can move, the number of students in the same class,  the lighting, whether natural or artificial, and is this lighting sufficient or not enough, the nature of the wall paint old or modern, is it comfortable for sight, the blackboard if it is Good or exhausted,  In addition to air-conditioning sets in summer and winter, this is on the on

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Publication Date
Wed May 01 2019
Journal Name
Journal University Of Kerbala
Histological study on the ovaries of female mice treated by carbamazepine
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The purpose of this study was to examine the association of oral administration of Carbamazepine during pregnancy and the histological changes in the ovaries of mice. Timed-pregnant mice were divided into experimental and control groups. 60 mice in the experimental group received daily oral of 15 mg/kg of carbamazepine via intragastric tube on gestational days 0 to 18. 20 mice were used as control group. They received normal saline via the same route. Dams underwent laparotomy on pregnancy days 13, 15, and 18 and the ovaries were collected. Routine histological processing of the ovaries histology of paraffin sections stained with haemotoxylin and eosin, were conducted. The ovary under the effect of the drug, there was signs of degeneration

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Publication Date
Fri Apr 01 2016
Journal Name
Journal Of Engineering
Absorber Diameter Effect on the Thermal Performance of Solar Steam Generator
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In this work, a convex lens concentrating solar collector is designed and manufactured locally by using 10 convex lenses (concentrator) of a diameter 10cm and one Copper absorber tube of a diameter 12.5mm and 1mm in thickness 1m length. Two axes manual Tracking system also constructed to track the sun continuously in two directions. The experiments are made on 17th of May 2015 in climatic conditions of Baghdad. The experimental data are fed to a computer program to solve the thermal performing equation, to find efficiency and actual useful energy. Then this data is used in numerical CFD software for three different absorber diameters (12.5 mm, 18.75 mm and 25 mm). From the results that obtained the maximum the

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Publication Date
Sat Apr 06 2024
Journal Name
Indian Journal Of Physics
Investigating the effect of alternating voltage frequency on plasma jet parameters
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Publication Date
Sat Jan 01 2022
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees21gr
The effect of plasma jet-generated gold nanoparticles on liver functions
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In this study, gold nanoparticles (AuNPs) were synthesized using a plasma jet system at different exposure times. Using ultraviolet, visible spectra, X-ray diffraction, the nanoparticles were characterized (XRD). A Plasmon surface resonance concentrated at 530, 540, and 533 nm for the prepared AuNPs. The pattern of XRD showed that the extreme peaks of the film reflect crystalline existence. The face-centered cubic structure of the gold nanoparticles was prepared for all samples, with an average crystallite size of 25-40 nm. The effect of AuNPs in vivo on liver function levels was measured. For all doses, we notice an increase in the ranks of liver function in the blood during the period of dosing, and it begins to decrease when the dosi

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Publication Date
Thu Jan 01 2015
Journal Name
International Journal Of Scientific Research In Knowledge
The Impact of Teenage Pregnancy on Maternal, Fetal and Neonatal Outcomes
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Adolescent pregnancy is common health problem still found in both developed and developing countries; as adolescent may have early sexual practice or early marriage. Adolescent mothers face substantially higher maternal and perinatal morbidity and mortality than adult women. This is a randomized prospective clinical study conducted at Al-Elwiya Maternity Teaching Hospital, Baghdad, Iraq. The objective of this work is to assess the adverse maternal, fetal and neonatal outcomes in early and late teenage pregnant mothers. Study sample consisted of 220 primigravid women with a singleton, cephalic, viable fetus and no congenital abnormality that gave birth at Al-Elwiya Maternity Teaching Hospital, Baghdad, Iraq. The 1stgroup: early teenage (46 w

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