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.
The activation of inflammatory cells, the release of their mediators, and the excessive production of free radicals may affect circulating lipids, but no evidence supports a role for peroxidation in the pathogenesis of Brucellosis disease. The aim of this work is to study the effect of Brucellosis on lipid profile concentration and oxidant-antioxidant status. We studied 20 Brucellosis patients (18 Females and 2 males) and 15 healthy controls (age average from 16 to 60 years old). Significant differences were noted between the serum lipids of Brucellosis patients and control group. Mean total cholesterol and low density lipoprotein cholesterol (LDL-cholesterol) concentrations were higher in patients than in control group (mean ± SE 197
... Show MoreKaolin ceramic compacts sintered at various temperatures are investigated to correlate their microstructure with their acoustic parameters. Pulse velocity , attenuation coefficient, and quality factor values are ducts from ultrasonic attenuation measurements, moreover, the dynamical mechanics parameters( Young and shear modules) exhibited an explicit relationship with the acoustic quality factor.inturn are related to the microstructure which is heavily affected by the sintering mechanism.
The research is concerned about studying the absorption spectrum of the solution coumarin dye C47. The chloroform solvent was used with C47 dye in three different concentrations 10-4, 10-5 and 10-6 M. The laser dye solution was prepared by dissolving the required amount of dye in chloroform alcohol, while studying absorption spectrum before and after irradiation with gamma ray by cobalt-60 source 60Co at exposure time, which are 0, 4, 6 and 18 hours with different absorbed doses 0, 136, 204 and 612 Gy. The results show that red shift in the absorption spectrum was increased by increasing the concentration of laser dye solutions , while the increase of gamma dose led to increase the red shift after irradiation, as the exposure period and irr
... Show MorePolymer electrolytes systems compose of (PEO+KI+I2) and (PEO+RbI+I2) with different concentration, and a fixed amount of ethylene carbonate (EC) and propylene carbonate (PC) over temperatures range 293-343 K prepared by solution cast me
... Show MoreThis experimental study focuses on scouring in box culvert inlets under steady-state conditions and at different percentages of blockage ranging from 0% to 65%, and also looks at the hydraulics of water in the culvert. The investigation shows that the blockage of the culverts has influenced the scouring pattern at the blocked culverts' entrances. Ten experiments were carried out at the laboratory to see how blockage impacts the scouring pattern upstream of a box culvert during steady flow. Both partially blocked and unblocked cases were implemented in this study. The experimental tests were done until the equilibrium scour occurred, which took about 3.5 hours of water flow to reach equilibrium conditions. The results r
... Show MoreThe problem of soil contamination is increased recently due to increasing the industrial wastes such as petroleum hydrocarbon, organic solvents, and heavy metals as well as maximizing the use of agricultural fertilizers. During this period, wide development of data collection methods, using remote sensing techniques in the field of soil and environment applications appear and state the suitable technique for remediation. This study deals with the application of remote sensing techniques in geoenvironmental engineering through a field spectral reflectance measurements at nine spots of naturally hydrocarbons contaminated soil in Al-Daura Refinery Company site which is located to the south west of Baghdad using radiometer device to get stan
... Show MoreThe effect of acute toxicity of chromium as (k2Cro4) on Simocephalus expinosus (cladocera) and Mesocyclops hyalinus (cyclopoida) was studied in the present study .Both species can be used as asutible biological indecaters. In addition Both of them are part of crustacean zooplankton.Their position in the fresh water food chain, as the cladocerans constitutes the primary consumers while cyclopoids are part of secondary consumers. To determine LC50 of chromium for the two species the following concentrations of chromium were used 1,2, 3,4, 5,6, 14,18, 22,26,28, and 30 ppm. The results showed that LC 50 o
... Show MoreThis work investigates experimentally the effect of using a skirt with a square foundation of 100 mm width resting on dry gypseous soil (i.e., loose soil with 33% relative density), and subjected to an inclined load. Previous works did not study the use square skirted foundation rested on gypseous soil and subjected to inclined load. The investigated soil was brought from Tikrit city with 59% gypsum content. Standard physical and chemical tests on selected soil were carried out. Model laboratory tests were carried out to determine the effect of using a skirt with a square foundation on the load-settlement behavior of gypseous soil and subjected to inclined load with various Skirt depth (Ds) to foundation width (B) ratio
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