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.
In the present research, the electrical properties which included the ac-conductivity (σac), loss tangent of dielectric (tan δ) and real dielectric constant (ε’) are studied for nano polycarbonate in different pressures and frequencies as a function of temperature these properties were studied at selective temperature gradients which are (RT-50-100-150-250)°C. The results of the study showed that the values of dielectric constant and dissipation factor increase with increasing pressure and temperature and decreases by increasing frequency. And the results of electrical conductivity showed that it increases with increasing temperature, pressure and frequency.
The whole research paper examines the impact of ozone as either a just use-alone and coagulation benefit, mainly upon the reduction of dissolved organic carbon from the water with a moderate rate of DOC 10.75 mg/land CaCO3 calcium hardness 300 mg/l. A raw water sample has been taken from the Tigris River (Baghdad, Iraq) was being adopted in research work. The performance of ozone therapy has been assessed by calculations of DOC, DOC quantities, UV254, as well as total trihalomethane (TTHM). Research findings have shown that with 0.9 mg O3/mg DOC ozone use-alone, approximately 60% UV254 reduction and approximately 28% DOC reduction will occur.DOC fractionation analysis indicates that within the water samples, ozone could alter the co
... Show MoreNowadays, the use of recycled waste construction materials instead of aggregates is becoming popular in construction owing to its environmental benefits. This paper presents an experimental and analytical campaign to study the behavior of axially loaded columns constructed from recycled aggregates. The latter was used instead of natural aggregates, and they were collected from the waste of previous concrete constructions. Different concrete mixtures made from varying amounts of recycled aggregates ranged from 0 to 50% of the total coarse aggregate were conducted to achieve 28 MPa. The effect of steel fibers is another investigated variable with volumes ranged from 0 to 2% concerning concrete’s mixture. The experimental
... Show MorePiroxicam is a non-steroidal anti-inflammatory drug (NSAID) used in the treatment of musculo-skeletal and joint disorders. The problem with this drug is its poor solubility in water and hence poor bioavailability after oral administration. In order to improve its solubility and dissolution behavior, hydrophilic additives such as starch, lactose, superdisintegrants including crospovidone (C.P), cross carmellose sodium (CCS), and sodium starch glycolate (SSG) were physically dry mixed with the drug by simple trituration. The improvement in the solubility in 0.1 N HCl was obtained as the amount of starch or lactose increased in the physical mixture, while for superdisintegrants, they further improve the solubility when they are present in s
... Show MoreThe life insurance companies need a sound system to use it in selecting Insurable risks so they can avoid or reduce possible losses that may be insured to a minimum levels , But the application within IRAQI INSURANCE COMPANY reflects that it still depends on a traditional ways in the procedures used to select that risks .
This research represents an attempt to put acceptable suggestions about developing a system for selecting insurable risks which used now by iraqi insurance company by recognizing the risks of life insurance , determining kinds of risks which can difined as normal and upnormal risks , rectification of the
... Show MoreCdSe quantum dots possess a tuning energy gap which can control gap values according to the size of the quantum dots, this is made the material able to absorb the wavelengths within visible light. A simple model is provided for the absorption coefficient, optical properties, and optical constants for CdSe quantum dots from the size 10nm to 1nm with the range of visible region between (300-730) nm at room temperature. It turns out that there is an absorption threshold for each wavelength, CdSe quantum dots begin to absorb the visible spectrum of 1.4 nm at room temperature for a wavelength of 300 nm. It has been noted that; when the wavelength is increased, the absorption threshold also increases. This applies to the optical propertie
... Show MoreSamples prepared by using carbon black as a filler material and phenolic resin as a binder. The samples were pressed in a (3) cm diameter cylindrical die to (250)MPa and treated thermally within temperature range of (600-1000)oC for two and three hours. Physical properties tests were performed, like density, porosity, and X-ray tests. Moreover vicker microhardness and electric resistivity tests were done. From the results, it can be concluded that density was increased while porosity was decreased gradually with increasing temperature and treating time. In microhardness test, it found that more temperature and treating time cause more hardness. Finally the resistivity was decreased in steps with temperature and treating time. It can be c
... Show MoreIn this work, 332 Al alloy was prepared and reinforced with (0.5% and 1%) nano-Al2O3 particles. The prepared unreinforced and reinforced 332 Al alloy with nano-Al2O3 were solution heat treated (T6) at 510 ̊C and aged at 225 ̊C with different times (1, 3, and 5 h). Hardness test was performed on all the prepared alloys. All prepared alloys were dry slided under different applied loads (5, 10, 15, and 20 N) against steel counterface surface using pin on disk apparatus. The results showed that refinement effect was observed after addition of nano-Al2O3 particles and a change in silicon morphology after performing the solution heat treatment. The results also showed that har
... Show MoreEffect of the thermal annealing at 400oC for 2 hours and Argon laser radiation for half hour on the optical properties of AgAlS2 thin films, prepared on glass slides by chemical spray pyrolysis at 360oC with (0.18±0.05) μm thickness .The optical characteristics of the prepared thin films have been investigated by UV/Vis spectrophotometer in the wavelength range (300 – 1100)nm .The films have a direct allow electronic transition with optical energy (Eg) values decreased from (2.25) eV for untreated thin films to (2.10) eV for the annealed films and to (2.00) eV for the radiated films. The maximum value of the refractive index (n) for all thin films are given about (2.6). Also the extinction coefficient (K) and the real and imaginary d
... Show MoreBeta-irradiation effects on the microstructure of LDPE samples have been investigated
using Positron Annihilation Lifetime Technique (PALT). These effects on the orthopositronium
(o-Ps) Lifetime t3, the free positron annihilation lifetime 2 t , the free-volume
hole size (Vh) and the free volume fraction (fh) were measured as functions of Beta
irradiation - dose up to a total dose of 30.28 kGy.
The results show that the values of t3, Vh and fh increase gradually with increasing Beta
dose up to a total dose of 1.289 kGy, and reach a maximum increment of 17.4%, 32.8% and
5.86%, respectively, while t2 reachs maximum increment of 211.9% at a total dose of 1.59
kGy. Above these doses, the values show nonlinear changes u