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.
Polymer matrix composites are suitable materials for medical applications, such as denture base resin polymethyl methacrylate (PMMA). This includes light weight and high strength. This paper describes the effect of selected weight fractions (1, 2, 3, 4 & 5) % wt of nano(Alumina AL2O3, Zirconia ZrO2, Hydroxyapatite HA and Halloysite nanoClay) reinforcements on the biopolymer matrix (PMMA). Some tribology tests were used to evaluate the prepared system (impact strength, hardness surface, and wear rate) tests. The samples were fabricated by (Hand Lay-Up) with different particle reinforcement percentages. All tests were accomplished at room temperature, and samples were developed according to the ASTM standard. The weight fraction o
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Introduction: The present study was performed to evaluate the influence of a 1064 nm fiber laser on shear bond strength (SBS) at the interface of titanium and resin cement. Methods: Forty titanium discs of 6 mm × 3 mm (diameter and thickness respectively) were categorized into four groups (n=10): control group without any surface treatment and three groups treated with a fiber laser with 81 ns pulse duration, 30 kHz frequency, 10000 mm/s scanning speed, 0.05 mm spot size, and different average power values (3, 5 and 7 W) depending on the tested group. Titanium disc characterization was performed by the scanning electron microscope (SEM) and surface roughness tester. Phase analysis was achieved using an X-ray diffractometer (XRD). F
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Polymer matrix composites are suitable materials for medical applications, such as denture base resin polymethyl methacrylate (PMMA). This includes light weight and high strength. This paper describes the effect of selected weight fractions (1, 2, 3, 4 & 5) % wt of nano(Alumina AL2O3, Zirconia ZrO2, Hydroxyapatite HA and Halloysite nanoClay) reinforcements on the biopolymer matrix (PMMA). Some tribology tests were used to evaluate the prepared system (impact strength, hardness surface, and wear rate) tests. The samples were fabricated by (Hand Lay-Up) with different particle reinforcement percentages. All tests were accomplished at room temperature, and samples were developed according to the ASTM standard. The weight fraction of (4% for AL
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The aim of this paper is to determine the significant levels of some heavy metals such: lead, chromium, nickel and cadmium, were determined. Sources of pollution and their distribution according to presence of elements in the soils over the whole zone of the province of Maysan in southern of Iraq were investigated 36 soil samples from different zones: residential, industrial, commercial, agricultural and main roads, were collected from the soil surface and a depth of 30 cm and analyzed measuring of concentrations for heavy metals by a device ICP-MS technique. The results were compared with global standard levels of these elements in the soil.
This study was carried out to determine the effects of some environmental variables on biodiversity index value of benthic invertebrates' community in samples that collected monthly from two adjacent sites nearby the confluence of Tigris and Diyala rivers within Baghdad city that’s from November 2007 - October 2008. Results showed differences in chemical and physical characteristics for each river. Where the annual averages of these characteristics in Rivers Tigris and Diyala respectively for: water temperature (20, 19) Cº, pH (8, 8), Dissolved oxygen DO(8,4 ) mg/l , EC(1152,2979)µc/cm , Turbidity (28,74) NTU, Total Hardness of CaCO3 (485,823)mg/l, and finally NO3 (4,6)mg/l. Concerning the biological groups, included types of Insect
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The temperature influence on the fluorescence lifetime, quantum yields and non-radiative rate parameter or coumarin 460 dye dissolved in methanol was investigated in the temperature range (160-300 k). A single photon counting technique was used or measuring the fluorescence decay curves. A noticeable decrease of the fluorescence lifetime with increasing the temperature was observed. The non-radiative activation energy of 10.57 K.J. mole-1 was measured by the help of Arrhenius plot.
The increasing availability of computing power in the past two decades has been use to develop new techniques for optimizing solution of estimation problem. Today's computational capacity and the widespread availability of computers have enabled development of new generation of intelligent computing techniques, such as our interest algorithm, this paper presents one of new class of stochastic search algorithm (known as Canonical Genetic' Algorithm ‘CGA’) for optimizing the maximum likelihood function strategy is composed of three main steps: recombination, mutation, and selection. The experimental design is based on simulating the CGA with different values of are compared with those of moment method. Based on MSE value obtained from bot
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Most available methods for unit hydrographs (SUH) derivation involve manual, subjective fitting of
a hydrograph through a few data points. The use of probability distributions for the derivation of synthetic
hydrographs had received much attention because of its similarity with unit hydrograph properties. In this
paper, the use of two flexible probability distributions is presented. For each distribution the unknown
parameters were derived in terms of the time to peak(tp), and the peak discharge(Qp). A simple Matlab
program is prepared for calculating these parameters and their validity was checked using comparison
with field data. Application to field data shows that the gamma and lognormal distributions had fit well.<
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Date stones were used as precursor for the preparation of activated carbons by chemical
activation with ferric chloride and zinc chloride. The effects of operating conditions represented
by the activation time, activation temperature, and impregnation ratio on the yield and adsorption
capacity towards methylene blue (MB) of prepared activated carbon by ferric chloride activation
(FAC) and zinc chloride activation (ZAC) were studied. For FAC, an optimum conditions of 1.25
h activation time, 700 °C activation temperature, and 1.5 impregnation ratio gave 185.15 mg/g
MB uptake and 47.08 % yield, while for ZAC, 240.77 mg/g MB uptake and 40.46 % yield were
obtained at the optimum conditions of 1.25 h activation time, 500
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