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.
Chlorinated volatile organic compounds (CVOCs) are toxic chemical entities emitted invariably from stationary thermal operations when a trace of chlorine is present. Replacing the high-temperature destruction operations of these compounds with catalytic oxidation has led to the formulation of various potent metal oxides catalysts; among them are ceria-based materials. Guided by recent experimental measurements, this study theoretically investigates the initial steps operating in the interactions of ceria surface CeO2(111) with three CVOC model compounds, namely chloroethene (CE), chloroethane (CA) and chlorobenzene (CB). We find that, the CeO2(111) surface mediates fission of the carbon–chlorine bonds in the CE, CA and CB molecules via mo
... Show MoreAbstract.The goal of this article is to find the CEO of Iraqi companies that use strategic planning and determine if they are capable of diagnosing the traits of strategic planning systems that improve these companies' capacity to successfully address crisis-related needs. The capacity of the company to successfully react to crisis needs and demands is enhanced by the use of strategic planning, according to a review of data from 64 enterprises utilizing statistical analysis. Furthermore, top and division or unit managers must be involved and committed for strategic planning to be successful. It also has to be planned with an external orientation and get more than just lip service from top and unit or division level managers. In other words,
... Show MoreThis paper presents the application of a framework of fast and efficient compressive sampling based on the concept of random sampling of sparse Audio signal. It provides four important features. (i) It is universal with a variety of sparse signals. (ii) The number of measurements required for exact reconstruction is nearly optimal and much less then the sampling frequency and below the Nyquist frequency. (iii) It has very low complexity and fast computation. (iv) It is developed on the provable mathematical model from which we are able to quantify trade-offs among streaming capability, computation/memory requirement and quality of reconstruction of the audio signal. Compressed sensing CS is an attractive compression scheme due to its uni
... Show MoreThe aim of the research is to estimate the hidden population. Here، the number of drug users in Baghdad was calculated for the male age group (15-60) years old ، based on the Bayesian models. These models are used to treat some of the bias in the Killworth method Accredited in many countries of the world.
Four models were used: random degree، Barrier effects، Transmission bias، the first model being random، an extension of the Killworth model، adding random effects such as variance and uncertainty Through the size of the personal network، and when expanded by adding the fact that the respondents have different tendencies، the mixture of non-random variables with random to produce
... Show MoreQuantum dots of CdSe, CdS and ZnS QDs were prepared by chemical reaction and used to fabricate organic quantum dot hybrid junction device. QD-LEDs were fabricated using layers of ITO/TPD: PMMA/CdSe/Alq3, ITO/TPD: PMMA/CdS/Alq3 and ITO/TPD: PMMA/ZnS/Alq3 devices which prepared by phase segregation method. The hybrid white light emitting devices consists, of three-layers deposited successively on the ITO glass substrate; the first layer was of N, N’-bis (3-methylphenyl)-N, N’-bis (phenyl) benzidine (TPD) polymer mixed with polymethyl methacrylate (PMMA) polymers. The second layer was QDs while the third layer was tris (8-hydroxyquinoline) aluminium (Alq3
... Show MoreNumerical simulations have been carried out on the solar chimney power plant systems. This paper gives the flow field analysis for a solar chimney power generation project located in Baghdad. The continuity, Naver-stockes, energy and radiation transfer equations have been solved and carried out by Fluent software. The governing equations are solved for incompressible, 3-D, steady state, turbulent is approximated by a standard k - model with Boussiuesq approximation to study and evaluate the performance of solar chimney power plant in Baghdad city of Iraq. The different geometric parameters of project are assumed such as collector diameter and chimney height at different working conditions of solar radiation intensity (300,450,600,750
... Show MoreThirteen morphometric characters of catfish
This work revealed the spherical aromaticity of some inorganic E4 cages and their protonated E4H+ ions (E=N, P, As, Sb, and Bi). For this purpose, we employed several evaluations like (0D-1D) nucleus independent chemical shift (NICS), multidimensional (2D-3D) off-nucleus isotropic shielding σiso(r), and natural bond orbital (NBO) analysis. The magnetic calculations involved gauge-including atomic orbitals (GIAO) with two density functionals B3LYP and WB97XD, and basis sets of Jorge-ATZP, 6-311+G(d,p), and Lanl2DZp. The Jorge-ATZP basis set showed the best consistency. Our findings disclosed non-classical aromatic characters in the above molecules, which decreased from N to Bi cages. Also, the results showed more aromaticity in E4 than E4H+
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