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.
In this paper, we investigate the behavior of the bayes estimators, for the scale parameter of the Gompertz distribution under two different loss functions such as, the squared error loss function, the exponential loss function (proposed), based different double prior distributions represented as erlang with inverse levy prior, erlang with non-informative prior, inverse levy with non-informative prior and erlang with chi-square prior.
The simulation method was fulfilled to obtain the results, including the estimated values and the mean square error (MSE) for the scale parameter of the Gompertz distribution, for different cases for the scale parameter of the Gompertz distr
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In the current study, CuAl0.7In0.3Te2 thin films with 400 nm thickness were deposited on glass substrates using thermal evaporation technique. The films were annealed at various annealing temperatures of (473,573,673 and 773) K. Furthermore, the films were characterized by X-ray Diffraction spectroscopy (XRD), field emission scanning electron microscopy (FESEM), atomic force microscopy (AFM), and Ultra violet-visible (UV–vis). XRD patterns confirm that the films exhibit chalcopyrite structure and the predominant diffraction peak is oriented at (112). The grain size and surface roughness of the annealed films have been reported. Optical properties for the synthesized films including, absorbance, transmittance, dielectric constant, and refr
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The pre - equilibrium and equilibrium double differential cross
sections are calculated at different energies using Kalbach Systematic
approach in terms of Exciton model with Feshbach, Kerman and
Koonin (FKK) statistical theory. The angular distribution of nucleons
and light nuclei on 27Al target nuclei, at emission energy in the center
of mass system, are considered, using the Multistep Compound
(MSC) and Multistep Direct (MSD) reactions. The two-component
exciton model with different corrections have been implemented in
calculating the particle-hole state density towards calculating the
transition rates of the possible reactions and follow up the calculation
the differential cross-sections, that include MS
In this research study the synodic month for the moon and their
relationship with the mean anomaly for the moon orbit and date A.D
and for long periods of time (100 years), we was design a computer
program that calculates the period of synodic months, and the
coordinates of the moon at the moment of the new moon with high
accuracy. During the 100 year, there are 1236 period of synodic
months.
We found that the when New Moon occurs near perigee (mean
anomaly = 0°), the length of the synodic month at a minimum.
Similarly, when New Moon occurs near apogee (mean anomaly =
180°), the length of the synodic month reaches a maximum. The
shortest synodic month on 2053 /1/ 16 and lasted (29.27436) days.
The lo
In this research study the synodic month for the moon and theirrelationship with the mean anomaly for the moon orbit and date A.Dand for long periods of time (100 years), we was design a computerprogram that calculates the period of synodic months, and thecoordinates of the moon at the moment of the new moon with highaccuracy. During the 100 year, there are 1236 period of synodicmonths.We found that the when New Moon occurs near perigee (meananomaly = 0°), the length of the synodic month at a minimum.Similarly, when New Moon occurs near apogee (mean anomaly =180°), the length of the synodic month reaches a maximum. Theshortest synodic month on 2053 /1/ 16 and lasted (29.27436) days.The longest synodic month began on 2008 /11/ 27 a
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The research, whose goal was to study students' failure in secondary school in Iraq, found that 50% of the Iraqi governorates achieved the lowest student failure rates, and Baghdad governorate had the highest percentage of repeaters. And that half of the provinces in Iraq have males constitute 70% of the repeaters, and failure in the exam represented 79.7% of the reasons for failure, and that half of the students who failed are confined to the first and third intermediate grades at a rate of 51.9% , and the research revealed that the security instability was the most influential factor in Students fai
In this paper we prove the boundedness of the solutions and their derivatives of the second order ordinary differential equation x ?+f(x) x ?+g(x)=u(t), under certain conditions on f,g and u. Our results are generalization of those given in [1].