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 Australia, most of the existing buildings were designed before the release of the Australian standard for earthquake actions in 2007. Therefore, many existing buildings in Australia lack adequate seismic design, and their seismic performance must be assessed. The recent earthquake that struck Mansfield, Victoria near Melbourne elevated the need to produce fragility curves for existing reinforced concrete (RC) buildings in Australia. Fragility curves are frequently utilized to assess buildings’ seismic performance and it is defined as the demand probability surpassing capacity at a given intensity level. Numerous factors can influence the results of the fragility assessment of RC buildings. Among the most important factors that can affe
... Show MoreThe purpose of this study is to investigate the histopathological response of dentinopulpal
response of human teeth to the Er: YAG laser cavity preparation in comparison with the conventional
class I cavity preparation. Thirty five sound human upper and lower first premolar teeth which were
needed to be extracted for orthodontic purposes were used in the study. Regarding to the method of
cavity preparation, the teeth were grouped into three groups; Group1; Control group which consists of
seven sound teeth without cavity preparation, Group2; Conventional cavity preparation group and group
3; Er: YAG laser cavity preparation group. Each of Group2 and3 consists of fourteen teeth that is
subdivided into: A. 7teeth that e
Covalent modification of protein by drugs may disrupt self-tolerance, leading to lymphocyte activation. Until now, determination of the threshold required for this process has not been possible. Therefore, we performed quantitative mass spectrometric analyses to define the epitopes formed in tolerant and hypersensitive patients taking the β-lactam antibiotic piperacillin and the threshold required for T cell activation. A hydrolyzed piperacillin hapten was detected on four lysine residues of human serum albumin (HSA) isolated from tolerant patients. The level of modified Lys541 ranged from 2.6 to 4.8%. Analysis of plasma from hypersensitive patients revealed the same pattern and leve
Nitinol (NiTi) is used in many medical applications, including hard tissue replacements, because of its suitable characteristics, including a close elastic modulus to that of bones. Due to the great importance of the mechanical properties of this material in tissue replacements, this work aims to study the hysteresis response in an attempt to explore the ability of the material to remember its previous mechanical state in addition to its ability to withstand stress and to obtain the optimal dimensions and specifications for the manufacturer of NiTi actuators. Stress-strain examination is done in a computational way using a mutable Lagoudas MATLAB code for various coil radii, environment temperatures, and coil lengths. The computational m
... Show MoreCobalt substituted nickel copper ferrite samples with general formula Ni0.95-xCoxCu0.05Fe2O4, where (x= 0.00, 0.01, 0.02, 0.03, 0.04 and 0.05) were prepared by solid-state reactions method at 1373 K for 4h. The samples prepared were examined by X-ray diffraction (XRD(, atomic force microscope (AFM), Fourier transform infra-red spectroscopy (FTIR) and Vickers hardness. X-ray diffraction patterns confirm the formation of a single phase of cubic spinel structure in all the prepared samples . XRD analysis showed that the increase in the cobalt concentration causes an increase in the lattice constant, bulk density (ρm) and the x-ray density (ρx), whereas porosity (p) and crystallite size (D) decrease. The Topography of the surface observed
... Show MoreRecently, interest in the use of projectiles in research on recycling waste materials for construction applications has grown. Using recycled materials for the construction of asphalt concrete pavement, in the meantime, has become a topic of research due to its significant benefits, such as cost savings and reduced environmental impacts. This study reports on comprehensive experimental research conducted using a typical mechanical milling waste, iron filing waste (IFW), as an alternative fine aggregate for warm mix asphalt (WMA) for pavement wearing surface applications. A type of IFW from a local machine workshop was used to replace the conventional fine aggregate, fine natural sand (FNS), at percentages of 25%, 50% 75%, and 100% b
... Show MoreKombucha(Khubdat Humza) is composed of yeast and acetic acid bacteria especially, Acetobacter xylinum which forms a cellulose pellicle on tea broth. Kombucha(Khubdat Humza) produces bacterial cellulose pellicles, with unique purity and fine structure. It can be used in many forms, such as an emulsifier, stabilizer, dispersing agent, thickener and gelling agent but these are generally subsidiary to its most important use of holding on to water. Recently, bacterial cellulose is used in many special applications such as a scaffold for tissue engineering of cartilages and blood vessels, also for artificial skin for temporary covering of wounds, as well as its used in the clothing industry. The yield of cellulose produced were investiga
... Show MoreRecently, interest in the use of projectiles in research on recycling waste materials for construction applications has grown. Using recycled materials for the construction of asphalt concrete pavement, in the meantime, has become a topic of research due to its significant benefits, such as cost savings and reduced environmental impacts. This study reports on comprehensive experimental research conducted using a typical mechanical milling waste, iron filing waste (IFW), as an alternative fine aggregate for warm mix asphalt (WMA) for pavement wearing surface applications. A type of IFW from a local machine workshop was used to replace the conventional fine aggregate, fine natural sand (FNS), at percentages of 25%, 50% 75%, and 100% b
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