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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

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 Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Laser Field Effect on Chemisorption Energy and Its Contributions for the System Na2 / W(100)

In this study, a mathematical model is presented to study the chemisorption of two interacting atoms on solid surface in the presence of laser field. Our mathematical model is based on the occupation numbers formula that depends on the laser field which we derived according to Anderson model for single atom adsorbed on solid surface. Occupation numbers formula and chemisorption energy formula are derived for two interacting atoms (as a diatomic molecule) as they approach to the surface taking into account the correlation effects on each atom and between atoms. This model is characterized by obvious dependence of all relations on the system variables and the laser field characteristics which gives precise description for the molecule –

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Publication Date
Wed Jun 01 2022
Journal Name
Baghdad Science Journal
Kinetic, Isotherm and Thermodynamic Studies on the Ciprofloxacin Adsorption from Aqueous Solution Using Aleppo bentonite

          Aleppo bentonite was investigated to remove ciprofloxacin hydrochloride from aqueous solution. Batch adsorption experiments were conducted to study the several factors affecting the removal process, including contact time, pH of solution, bentonite dosage, ion strength, and temperature. The optimum contact time, pH of solution and bentonite dosage were determined to be 60 minutes, 6 and 0.15 g/50 ml, respectively. The bentonite efficiency in removing CIP decreased from 89.9% to 53.21% with increasing Ionic strength from 0 to 500mM, and it increased from 89% to 96.9% when the temperature increased from 298 to 318 K. Kinetic studies showed that the pseudo second-order model was the best in describing  the adsorption sys

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Publication Date
Tue Jan 30 2024
Journal Name
Iraqi Journal Of Science
Improved Naked Mole-Rat Algorithm Based on Variable Neighborhood Search for the N-Queens Problem

     Solving problems via artificial intelligence techniques has widely prevailed in different aspects. Implementing artificial intelligence optimization algorithms for NP-hard problems is still challenging. In this manuscript, we work on implementing the Naked Mole-Rat Algorithm (NMRA) to solve the n-queens problems and overcome the challenge of applying NMRA to a discrete space set. An improvement of NMRA is applied using the aspect of local search in the Variable Neighborhood Search algorithm (VNS) with 2-opt and 3-opt. Introducing the Naked Mole Rat algorithm based on variable neighborhood search (NMRAVNS) to solve N-queens problems with different sizes. Finding the best solution or set of solutions within a plausible amount of t

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Publication Date
Sat Feb 27 2021
Journal Name
Iraqi Journal Of Science
Magnetic Liquid Switching Using Rodlike Ferronematic 6CHBT Liquid Crystal Mixture Depending on the Diffraction Patterns

Diffraction patterns formed by a ferronematic sample, which contains 4-(trans-4-n-hexylcyclohexyl)-isothiocyanatobenzene (6CHBT) liquid crystal doped with Fe3O4 rodlike magnetic nanoparticles, was studied. The studied mixture can be applicated as a liquid magnetic switch. The diffraction patterns were observed from the micro-lines scribed on the polymer layer, which was contained by the liquid crystal mixture cell, with dimensions of 4 nm for depth and 0.32 µm for width and 5000 line per 1 mm2 in the case of absence and presence of the DC magnetic field. From the experimental results, it was observed that the application of the magnetic field caused more than 17% expansion in the diffraction patterns a

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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
Jalal AL-deen ALhanafi and his educational effect on the IRAQI society - A historical study

Sheikh Hanafi was born in one of the popular shops of Baghdad with interlocking social relations, and had a profound impact this camp where his talents in the first Venco loving to Mahalah and Baghdad and was born with this development since his days looked forward to the folklore and folk. In the middle of his youth, including authoring loves the heritage of folk legacies began in motion, from Baghdad, books, articles, research has brought him wide acclaim were not possible without the seriousness and diligence, independence and self-Asamath that mushroom on them
The trip was one of his tools in the scientific fame has gone to many Eastern and Asian countries and visited religious and literary institutes and delivered the lectures an

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Publication Date
Mon Jun 01 2015
Journal Name
Journal Of Economics And Administrative Sciences
Experience of Kurdistan province of Iraq in light of the development of economic and social indicators for sustainable development

Reflect the sustainable development of the interaction of three key elements are the economic component and the social component and the environmental component while focusing economic component to achieve economic growth and focuses social element to achieve social justice in the distribution of income and achieve prosperity, the environmental component related fields and including emphasizes the protection of the environment and to ensure the continuation and sustainability of resources physical, biological and form in which it believes the interaction required for development process real and effective and sustainable, and is considered the province of Kurdistan Iraq of important areas where the movement of developmental mount

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Publication Date
Mon Oct 02 2919
Journal Name
Thesis
Economic Analysis for Role of Agricultural Exports in Agricultural Growth in Iraq for the Period (1990 – 2017)

Publication Date
Sat Dec 28 2024
Journal Name
Journal Of Physical Education
The Contribution of Ball Launching and Ring Entrance Angle Variables in 3 points Jump Shot in Basketball

The research aimed at identifying the values of ball launch and ring entrance angle and relations among them as well as identifying the contribution of ball launch and angle variables in 3 point jump in basketball. The researchers hypothesized statistical relation between ball launch and entrance angle. They used the descriptive method on (10) basketball players best known for their 3 point jump shot. Each player is given (10) attempts and only attempts with a larger entrance angle in recorded. The results showed that the height of ball launch players an integral role in decreasing entrance angle as well as ball launch angle did not correlate with the entrance angle. Finally, ball launch variables have no effect or contribution on ball entr

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Publication Date
Sun Jul 02 2017
Journal Name
Journal Of Educational And Psychological Researches
Bayer effective strategy in the development of deductive thinking when students fifth grade literary material in history

Supervised By : Prof. dr. Shaker Jaseem Mohammed This research aims to identify the (effectiveness of Bayer's strategy in the development of deductive thinking among students in the fifth grade literary material European history) and to achieve the goal set researcher null hypothesis of the following: • There is no statistically significant difference between the average scores of the experimental group which studied the use of Bayer's strategy and the control group, which studied the use of the usual way in the development of deductive reasoning. The study sample consisted of (84 students) of the students in the fifth grade literary breeding Baghdad / Karkh second Directorate for the academic year 2015-2016 were distributed Aanhaldras

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Publication Date
Tue Jan 02 2018
Journal Name
Journal Of Educational And Psychological Researches
The Role of Social service in Addressing Social Problems Aversion for Teenagers (A field Study in Baghdad)

Adolescence important and sensitive stage in social terms, being a stage where learns teenager bear social responsibilities and composition of their ideas about family life, as well as it is the stage where the teenager looking to himself for an important place in the community to become independent socially people, so it highlights the role of Social Work to do better effort and I believe him in order to prepare for the adolescent stage of adolescence and help him overcome the problems so that makes it adapts to the society in which he lives

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