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.
Objective: The present study investigates whether the exposure to low-power diode laser induces denaturation in red blood cell (RBC) membrane protein composition, and determines the irradiation time for when denaturation of membrane protein process begins. Background: A low-energy laser has been used extensively in medical applications. Several studies indicated significant positive effects of laser therapy on biological systems. In contrast, other studies reported that laser induced unwanted changes in cell structure and biological systems. The present work studied the effect of irradiation time of low-power diode laser on the structure of membrane proteins of human RBCs. Materials and methods: The RBC suspension was divided into five equa
... Show MoreFirst instar larvae of spiny cottcn boll wonn Earias insulana
(Bosid.) were Fed on different concentrations of biological insecticides (Agerin) and growth regulators (Match) for ( 5, 3 and one days) .The results showed that Agerin at 1.5 giL caused 99.9 , 99.9. and 96.9 % accumulative killing percentages while 0.5 g/L of this biological insecticidt::s resulted in 92.96 , 58.9 and 33.3% in the three periods of feeding
... Show MoreThe performance of flexible pavements is significantly impacted by the permanent deformation (rutting) of asphalt pavements. Rutting shortens the pavement's useful service life and poses significant risks to those using the highway since it alters vehicle handling characteristics.. The aim of this research is to evaluate the permanent deformation of asphalt mixtures under different conditions,to achieve this aim 108 cylindrical specimens has been prepared and tested under repeated loading in uniaxial compression mode. Five factors were considered in this research, these factors represent the effect of environmental condition and traffic loading as well as mixture properties, they include testing temperature, loading condition (stress level
... Show MoreOne of the most important problems that faces the concrete industry in Iraq is the deterioration due to internal sulfate attack , since it reduces the compressive strength and increases the expansion of concrete. Consequently, the concrete structure may be damage .The effects of total and total effective sulfate contents on high strength concrete (HSC) have been studied in the present study. The research studied the effect of sulfate content in cement , sand and gravel , as well as comparing the total sulfate content with the total effective SO3 content. Materials used were divided into two groups of SO3 in cement ,three groups of SO3 in sand ,and two groups of SO3 in gravel. The results show that considering the total effective sulfate con
... Show MoreZnIn2(Se1-xTex)4 (ZIST) chalcopyrite semiconductor thin films at various contents (x = 0.0, 0.2, and 0.4) are deposited on glass and p type silicon (111) substrate to produce heterojunction solar cell by using the thermal evaporation technique at RT where the thickness of 500 nm with a vacuum of 1×10-5 mbar and a deposited rates of 5.1 nm/s. This study focuses on how differing x content effect on the factors affecting the solar cell characteristics of ZIST thin film and n-ZIST/p-Si heterojunction. X-ray diffraction XRD investigation shows that this structure of ZIST film is polycrystalline and tetragonal, with (112) preferred orientation at 2θ ≈ 27.01. Moreover, atomic force microscopy AFM is studying the external morphology of
... Show MoreThis paper presents a study for the influence of magnetohydrodynamic (MHD) on the oscillating flows of fractional Burgers’ fluid. The fractional calculus approach in the constitutive relationship model is introduced and a fractional Burgers’ model is built. The exact solution of the oscillating motions of a fractional Burgers’ fluid due to cosine and sine oscillations of an infinite flat plate are established with the help of integral transforms (Fourier sine and Laplace transforms). The expressions for the velocity field and the resulting shear stress that have been obtained, presented under integral and series form in terms of the generalized Mittag-Leffler function, satisfy all imposed initial and boundary conditions. Finall
... Show MoreTin Oxide (SnO2) films have been deposited by spray pyrolysis technique at different substrate temperatures. The effects of substrate temperature on the structural, optical and electrical properties of SnO2 films have been investigated. The XRD result shows a polycrystalline structure for SnO2 films at substrate temperature of 673K. The thickness of the deposited film was of the order of 200 nm measured by Toulansky method. The energy gap increases from 2.58eV to 3.59 eV when substrate temperature increases from 473K to 673K .Electrical conductivity is 4.8*10-7(.cm)-1 for sample deposited at 473K while it increases to 8.7*10-3 when the film is deposited at 673K
Self-compacted concrete (SCC) is a highly flowable concrete, with no segregation which can be spread into place by filling the structures framework and permeate the reinforcement without any compaction or mechanical consolidation ACI 237R-14. One of the most important problems faced by concrete industry in Iraq and Gulf Arab land is deterioration due to internal sulfate attack (ISA) that causes damage of concrete and consequently reduces its compressive strength, increases expansion and may lead to its cracking and destruction. The experimental program was focused to study two ordinary Portland cements with different chemical composition with (5, 10 and 15) % percentage of high reactivity metakaoline (HRM)
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