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.
Background/Aim: Understanding how perinatal outcome variations affect dentition eruption can lead to healthcare providers monitoring and managing dental health in infants and children. This study aimed to evaluate the influence of gestational age, mode of delivery and birth weight on the stage of primary dentition eruption in children. Methods: A sample of 304 children aged 6-24 months from Baghdad City was studied. Information about gestational age, delivery method (vaginal vs Caesarean) and birth weight were evaluated through a parent-answered sheet. The stage of dental eruption was estimated based on the criteria established by Damodar P Swami. Statistical and descriptive analyses were utilised to compare the dental eruption stag
... Show MoreFor over a century, the global consumption of asphalt binder in asphalt mixture production has been substantial. In the Heet region (west of Iraq), two distinct forms of natural asphalt (NA) deposits exist: rock asphalt and sulfur spring asphalt. This study focused on using NA sourced from sulfur springs. The aim was to investigate the potential of incorporating NA into local asphalt mixtures. To achieve this, NA was heated to 163°C for varying durations. After heat treatment, laboratory tests were conducted on NA. The findings suggest that by heating NA for 20 hours, it conforms to Iraqi specifications in terms of physical properties. Furthermore, compared to conventional petroleum asphalt, treated NA showed greater
... Show MoreThe general assumption of linear variation of earth pressures with depth on retaining structures is still controversial; investigations are yet required to determine those distributions of the passive earth pressure (PEP) accurately and deduce the corresponding centroid location. In particular, for rigid retaining walls, the calculation of PEP is strongly dependent on the type of wall movement. This paper presents a numerical analysis for studying the influence of wall movement on the PEP distribution on a rigid retaining wall and the passive earth thrust location. The numerical predictions are remarkably similar to existing experimental works as recorded on scaled test models and ful
Water pollution is one of the global challenges that the society must address in the 21st century aiming to improve the water quality, reduce human pollutants and ecosystem health impacts. In phytotoxicity test, the plant of Iresine herbstii was exposed to remove nickel from simulated wastewater using two different ratios (mass of plant to the mass of nickel) (,Rp/Ni) for 21 days with sub-surface batch system. During the exposure period, the removal of Ni concentrations (2, 5 and 10 mg/L) for two mass ratio (2,800 and 34,000) were (83.6%, 77.2%, 78.0%) and (86.8%, 97% and 95.6%), respectively. final result of the rate was found that the highest removal occurred, 97%, at a mass ratio of 34,000 and
... Show MoreThe aim of the research is to test the effect of outsourcing human resources activities (independent variable) with its dimensions (outsourcing of staffing, outsourcing of training and development, outsourcing of wages and compensation, outsourcing of human resources information systems) on organizational winning (dependent variable) with its dimensions (the culture of winning, successful organizational change, continuous improvement, and adoption of risk). The research problem was the questions posed by the researcher, the most important of which is the extent to which the research sample realizes the importance of applying outsourcing to human resources activities and its role in organizational vi
... Show MoreThis study was conducted at the Poultry Research Station in Abu Ghraib, Department of Agricultural Research, Ministry of Agriculture, the experimental field during three months (Three terms for a period of four weeks), from 10 th of December 2019 to the 10 th of January 2020. The study aimed to determine the effect of using different proportions of chlorella algae in layer hen ration and its effect on the hen's productive performance and numbers of lactobacilli bacteria in the intestine. The experiment included 400 laying hens (ISA Brown) of 54 week old which were fed according to the standard requirements mentioned in the guide for this breed (ISA Brown layer management guide). The hens raised using a 3 stage cages system with five hens in
... Show MoreBackground: Non-nutritive sucking habit (NNSH) is the main environmental causative factor that disturbs normal orofacial development. In spite of the harmful effect of pacifier as a NNSH, mothers aware from the other types of NNSH like thumb sucking far more than pacifier use. Open bite is one of the most challenging malocclusions in orthodontics due to the high prevalence of relapse after treatment, so preventing the causative factor of its occurrence is essential at early age of child life. This study aims to assess the impact of two non-nutritive patterns on the development of anterior open bite in primary dentition and to compare which of these habits mostly affect open bite development. Materials and Methods: The sample consisted of
... Show MoreThe ligand 4-(2-aminmo-5-nitro-phenylazo)-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one derived from 4-aminoantipyrine and 4-nitroaniline was synthesized. The synthesized ligand was characterized by 1HNMR, FT-IR, UV-Vis spectra and (C.H.N) analysis. Complexes of (YIII and LaIII ) with the ligand were prepared in aqueous ethanol with a 1:2 M:L ratio and at optimum pH. The prepared complexes were characterized by using flame atomic absorption, FT-IR, UV-Vis spectra,(C.H.N) analysis and conductivity measurement. The stoichiometry of complexes was studied by the mole ratio and job methods. A concentration range (1×10-4 - 3×10-4 M) obeyed Beer's law, the complex solutions show high values of molar absorption. On the basis of physicochemical
... Show MoreThe ligand 4-(2-aminmo-5-nitro-phenylazo)-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one derived from 4-aminoantipyrine and 4-nitroaniline was synthesized. The synthesized ligand was characterized by 1HNMR, FT-IR, UV-Vis spectra and (C.H.N) analysis. Complexes of (YIII and LaIII ) with the ligand were prepared in aqueous ethanol with a 1:2 M:L ratio and at optimum pH. The prepared complexes were characterized by using flame atomic absorption, FT-IR, UV-Vis spectra,(C.H.N) analysis and conductivity measurement. The stoichiometry of complexes was studied by the mole ratio and job methods. A concentration range (1×10-4 - 3×10-4 M) obeyed Beer's law, the complex solutions show high values of molar absorption. On the basis of physicochemical
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