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 syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II), [M(L)2Cl2], complexes (metal = Mn, Co and Ni) are presented. In the solid state the molecules are arranged in infinite hydrogen-bonded 3D supramolecular structures, further stabilized by weak intermolecular π…π interactions. The DFT results for all the different spin states and isomers of dichloro(bis{2-[1-phenyl-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) complexes, [M(L1)2Cl2], support experimental measurements, namely that (i) d5 [Mn(L1)2Cl2] is high spin with S = 5/2; (ii) d7 [Co(L1)2Cl2] has a spin state of S = 3/2, (iii) d8 [Ni(L1)2Cl2] has a spin state of S =
... Show MoreThe aim of this study is to know the effect of different percentages of chitosan added to drinking water on the weight and quality of quail meat, physical anatomy in terms of (the body of the long carcass, the girth of the chest, the length of the thigh bones, the thigh racket, the fullness of the chest), chemical analysis (protein, moisture, fat and ash) and sensory evaluation of quail meat. It was purchased 320 Iraqi-origin birds of quail and one day old. Chicks were randomly distributed to three equal groups' treatments and treated with chitosan and added to the drinking water: the first treatment (0.1 gm./L water only as a control treatment), the second treatment (0.2 gm./L of chitosan was added to the drinking water) and the
... Show MoreBackground: It is important to achieve good glycemic control to avoid long-term diabetic complications. It has been largely debated about the role of correct way of insulin administration to get the desired glycemic control.
Objective: To evaluate the effect of teaching diabetic patients who are on insulin therapy the correct way of injecting insulin and its effect on glycemic control.
Methods: A non randomized clinical trial with 820 diabetic patients on insulin therapy on whom A1 c estimation was performed before and after three months of teaching them the right injection technique.
Results : Sixty seven patients (8.17%) had A1 c 6.5% before they were enrolled in the study while the majority (753 patents, 91.82%) had A1 c 6.5%
This study deals with formation models of gypsum barrier, chemical temporal changes, and assessments of the Sawa Lake within the Al- Muthanna province, Southern Iraq, it is a very important issue to find the water quality and water assessments of this lake. Eleven water samples are collected from Sawa Lake. Many scientific concepts are used such as major cations (Ca2+, Mg2+, Na+ and K+), major anions (SO4=,Cl-,HCO3- and CO3=) with minor anions ( PO43-, NO3-) and H2S . Trace elements (Pb, Cd, Zn, As, Ni, Co, Cu, Mn, Fe, As, Sr And B) and bacterial test were analyzed in each sample. Total dissolved solids (TDS), electrical conductivity (EC), pH and temperature (T) were directly measured in the field. The equilibrium state between the conce
... Show MoreThe study has used Geographic Information Systems (GIS) data and Arc GIS software, to produce a new map. This map contains a spatial database of the newly constructed buildings, in the area of water resources engineering college, and using the above tool for updating contains the college in any time, also the map and browse all buildings individually or in clustered, for example, browsing geometric data, statistical data and the plans of drawings, and make any necessary changes to these sectors immediately, or in the future, like the expansion of the study halls by constructed a new floor, or add supplements, prepare any electrical to any building, and anything else. The paper also, updates the old Google Earth image, f
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This research addresses: Sharh Usul Al-Bazdawi "Explanation of the Fundamentals for Al-Bazdawi", by studying and investigating, from the beginning of prohibition chapter to its end. The researcher conducted a study about this book stating its significance and introducing the compiler and the commentator. The researcher as well mentioned that the prohibition has a special formula and requires repetition, and he went on explaining that prohibition according to Hanafis does not require absolute corruption of the prohibited matter unless based on an evidence, and that what is condemned as wrong act for itself is considered void and what is condemned as wrong act for external reasons is considered corrupt accor
... Show MoreGround Penetrating Radar (GPR) method has been used in the province of Babylon, the ancient city (constituted mounts zoona) archeological site The study area is located South of the city of Hilla by 40 km between longitudes 44˚ 24΄ 40˝ E to 44˚ 27΄ 00˝ E, and latitudes 32˚ 31΄ 10 ˝ N to 32˚ 33΄ 00˝ N,
The type of GPR that used in the survey fieldwork was of Malå Geoscience / Sweden type (RAMAC /GPR). The constituted mounts zoona district are surveyed using Seventy – four parallel profiles trending S-N ,N-S , E-W and W-E using the available antenna 160 MHz and 450 MHz, with Five meter spacing between each other are acquired the round-trip survey was conducted for ease and speed of
... Show MoreIn this research the active volume for a number of solid-state detectors of the type of high-purity germanium (HPGe) crystal was evaluated with different radii and depths using scanning method for diagonal (front) and lateral (side). It has been used for this purpose Monte-Carlo efficiency program after its development by adding a subroutine-program for its (subroutine scanning).Also a program has been written to calculate the stopping power and range for incident charged particle on the detector, in order to determine the exact sufficient energy to stop it inside the detector material. The calculations of our results of efficiency were compared with the results of published efficiency and the comparison is very good in terms of improvin
... Show MoreIn parallel with the shell model using the harmonic oscillator's single-particle wave functions, the Hartree-Fock approximation was also used to calculate the neutron skin thickness, the mirror charge radii, and the differences in proton radii for 13O-13B and 13N-13C mirror nuclei. The calculations were done for both mirror nuclei in the psdpn model space. Depending on the type of potential used, the calculated values of skin thickness are affected. The symmetry energy and the symmetry energy's slope at nuclear saturation density were also determined, and the ratio of the density to the saturation density of nuclear matter and the symmetry energy has a nearly linear correlation. The mirror ener
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