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.
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The ratio of draft tube to reactor diameters is of decisive importance for the operation behavior of air lift loop reactors. The influence of draft tube geometry was investigated with respect to oxygen mass transfer and mixing time. The diameter ratio was varied between 0.33 and 0.80. The measurements were performed in two loop reactors with liquid capacities of 11.775 and 26.49 liters using aqueous with solutions of different coalescence behavior. The results show that there is no single diameter ratio which would produce most favorable conditions for the two process parameters. With respect to the more important requirements of aerobic cultures, i.e high oxygen mass transfer and efficient mixing, a diameter ratio between 0.5 and 0.6 is
... Show MoreIn this research is to study the influence of the aging heat treatment on the pitting corrosion resistance of martensitic stainless steel (MSS), where a number of specimens from martensitic stainless steel were subjected to solution treatment at 1100 oC for one hour followed by water quenching then aging in the temperatures range (500-750) oC for different holding times (1,5,10,15&20) hr. Accelerated chemical corrosion test and immersion chemical corrosion test were performed on samples after heat treatment. The results of the research showed that the pitting corrosion resistance is significantly affected by the aging temperature. Where found that the aging samples at a temperature of 500 °C have the highest ra
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Copper Zinc Sulphide (Cu0.5Zn0.5S) alloy and thin films were fabricated in a vacuum. Nano crystallized (CZS) film with thick 450±20 nm was deposit at substrates glasses using thermal evaporation technique below ~ 2 × 10− 5 mbar vacuum to investigated the films structural, morphological and optical properties depended on annealing temperatures ( as-deposited, 423, 523 and 623) K for one hour. The influences annealed temperature on structurally besides morphologically characteristics on these films were investigated using XRD and AFM respectively. XRD confirms the formation a mixed hexagonal phase of CuS-ZnS in (102) direction with polycrystalline in nature having very fine crystallites size varying from (5.5-13.09) nm. AFM analys
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In this study, the upgrading of Iraqi heavy crude oil was achieved utilizing the solvent deasphalting approach (SDA) and enhanced solvent deasphalting (e-SDA) by adding Nanosilica (NS). The NS was synthesized from local sand. The XRD result, referred to as the amorphous phase, has a wide peak at 2Θ= (22 - 23º) The inclusion of hydrogen-bonded silanol groups (Si–O–H) and siloxane groups (Si–O–Si) in the FTIR spectra. The SDA process was handled using n-pentane solvent at various solvent to oil ratios (SOR) (4-16/1ml/g), room and reflux temperature, and 0.5 h mixing time. In the e-SDA process, various fractions of the NS (1–7 wt.%) have been utilized with 61 nm particle size and 560.86 m²/g surface area in the presence of 12 m
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We have studied Bayesian method in this paper by using the modified exponential growth model, where this model is more using to represent the growth phenomena. We focus on three of prior functions (Informative, Natural Conjugate, and the function that depends on previous experiments) to use it in the Bayesian method. Where almost of observations for the growth phenomena are depended on one another, which in turn leads to a correlation between those observations, which calls to treat such this problem, called Autocorrelation, and to verified this has been used Bayesian method.
The goal of this study is to knowledge the effect of Autocorrelation on the estimation by using Bayesian method. F
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Abstract:
The current research is aimed at analyzing the impact of the dimensions of Job involvement of all of (the enthusiasm, the Devotion, Assimilation ) in the Crystallize organizational Identification across the dimensions of (organizational loyalty, membership, similarities) and was named the Middle East, the Iraqi Investment Bank room to look as the research community of staff adopted in the bank, to be applied to a Random sample of (100) employees working in the said bank, and developed for the purposes of data collection, a questionnaire form included three axes covered (32) paragraph of the measure, which is included adopted Liekrt Quintet for the
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