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 effect of water stress induced by using polyethylene glycol (PEG-6000) on germination of seeds and growth of seedlings of Silybum marianum was studied. Two concentrations of PEG were used to get two water stresses (-0.4 & -0.8 bar) as well as the control for comparison. The results showed a significant decrease (P<0.05) in germination ratio compared with the control. The ratio did not slow down to less than 50% which indicates the ability of the seeds to resist water stress to some extent. Also, a significant decrease (P<0.05) in the length of shoot and root was observed compared with the control. This plant showed
... Show MoreThe seasonal variation of two groups of Zooplankton were studied in Diyala river and two branches , about 30Km from Diyala dam It was found that there are differences in the distribution of the two groups . Atotal of six species were identified of Copepoda in Diyala river and its two branches . The species are Cyclops vernalis . C . visinus , C . dimorphus , Mesocyclops laukartu ,Paracyclops affinis and Diaptomus reighardi , where recorded high annual density in Khalis stream . Its annual density was between 0.55 – 20.66 Ind . / L. Wheras, Cladocera group 14 species were identified . and the most disturbance spe
... Show MoreThis paper presents the results of experimental investigation carried out on concrete model piles to study the behaviour of defective piles. This was achieved by employing non-destructive tests using ultrasonic waves. It was found that the reduction in pile stiffness factor is found to be about (26%) when the defect ratio increased from (5%) to (15%). The modulus of elasticity reduction factor as well as the dynamic modulus of elasticity reduction factor increase with the defect ratio
Background: The formation of white spot lesions around fixed orthodontic attachments is a common complication during and after fixed orthodontic treatment, which hinders the result of a successfully completed orthodontic treatment. The aim of the study was to assess the effectiveness of the Caries Infiltrant (ICON®) on prevention of caries on the smooth enamel surface when applied alone or combined with conventional adhesives. Materials and methods: Seventy eight human premolar enamel discs were randomly assigned to six groups (n=13). The discs were etched and treated with resins of different monomer content forming the following groups: (1)Untreated etched samples served as the negative control, (2) ICON® (DMG), (3) Adper™ S
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The aim of the research is to investigate the effect of cold plasma on the bacteria grown on texture of sesame paste in its normal particle and nano particle size. Starting by using the image segmentation process depending on the threshold method, it is used to get rid of the reflection of the glass slides on which the sesame samples are placed. The classification process implemented to separate the sesame paste texture from normal and abnormal texture. The abnormal texture appears when the bacteria has been grown on the sesame paste after being left for two days in the air, unsupervised k-mean classification process used to classify the infected region, the normal region and the treated region. The bacteria treated with cold plasma, t
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zine level in serum was mesured from patients suffering ftom cancer and healthy indiciduals hindred from each individuals were classified into three according to thier age the groups were
Femtosecond laser pulse propagation in monomode optical fibers is demonstrated and investigated numerically (by simulations) and experimentally in this paper. A passively mode locked Nd:glass laser giving a pulse duration of about 200 fsec at 1053 nm wavelength and 120 mW average optical power with 100 MHz repetition rate is used in the experimental work. Numerical simulations are done by solving the nonlinear Schrödinger equation with the aid of Matlab program. The results show that self phase modulation (SPM) leads to compression of the spectral width from 5 nm to 2.1 nm after propagation of different optical powers (34, 43, 86 and 120 mW) in fibers of different length (5, 15, 35 m). The varying optical powers produced a varying
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KA Hadi, AH Asma’a, IJONS, 2018 - Cited by 1