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.
Background: Crown preparation of vital teeth involve the removal of a sound tooth structure, and when enamel removed this lead to exposed dentin with an increase in the number of open dentinal tubules also the diameter of dentinal tubules will increase, furthermore lead to increase movement of fluids inside the tubules all that causes post preparation sensitivity. The aim of this study is to evaluate the effect of desensitizing by Er:Cr:YSGG laser on shear bond strength of prepared tooth and resin cement. Materials and methods: Thirty sound maxillary premolars, grouped into three groups(n=10). Group A is the control group, group B irradiated by Er:Cr:YSGG laser with (0.25 W, 20 Hz, 1
... Show MoreTests were performed on Marshall samples and were implemented for permanent deformation and resilient modulus (Mr) under indirect tensile repeated loading (ITRL), with constant stress level. Two types of liquid asphalt (cutback and emulsion) were tried as recycling agents, aged materials that were reclaimed from field (100% RAP), samples were prepared from the aged mixture, and two types of liquid asphalt (cutback and emulsion) with a weight content of 0.5% were utilized to prepare a recycled mixture. A group of twelve samples was prepared for each mixture; six samples were tested directly for ITRL test (three samples at 25˚C and three samples at 40˚C), an average value for ITRL for every three samples was calculated (
... Show MoreAbstract Diabetic nephropathy (DN) is a prevalent chronic microvascular diabetic complication. As inflammation plays a vital role in the development and progress of DN the macrophages migration inhibitory factor (MIF), a proinflammatory multifunctional cytokine approved to play a critical function in inflammatory responses in various pathologic situations like DN. This study aimed To assess serum levels of MIF in a sample of Iraqi diabetic patients with nephropathy supporting its validity as a marker for predicting nephropathy in T2DM patients. In addition, to evaluate the nephroprotective effect of angiotensin-converting enzyme (ACE) inhibitors in terms of their influence on MIF levels. This is a case-control study involving ninety
... Show MoreA theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut
... Show MoreCommunity detection is useful for better understanding the structure of complex networks. It aids in the extraction of the required information from such networks and has a vital role in different fields that range from healthcare to regional geography, economics, human interactions, and mobility. The method for detecting the structure of communities involves the partitioning of complex networks into groups of nodes, with extensive connections within community and sparse connections with other communities. In the literature, two main measures, namely the Modularity (Q) and Normalized Mutual Information (NMI) have been used for evaluating the validation and quality of the detected community structures. Although many optimization algo
... Show MoreBackground: Diabetes mellitus is one of the commonest chronic disorders worldwide with a rapid rise in prevalence. In Iraq its prevalence is high especially in elderly age group. Patients with type 2 diabetes mellitus have higher vulnerability for complications, whether microvascular or macrovascular. Ocular complications are common in diabetes mellitus, and comprise diabetic retinopathy, diabetic papillopathy, cataract, glaucoma, dry eye disease and diabetic keratopathy. Diabetic keratopathy involves endothelial and epithelial tissues of the cornea, leading to persistent epithelial defect, corneal erosion, or corneal ulcers.
Aim of the Study: To compare the mean corneal endothelial cell count between patients wi
... Show MoreBrucella melitensis isolates were obtained from human infections , and milk which obtained from aborted sheep at Mosul city vicinity . One isolate from each source was used in carrying out this study. Brucella liquid culture was added to sheep milk at 2.5 % for treatments . To first treatment 2 % of yoghurt starter ( Lactobacillus delbrueckii subsp. bulgaricus and Streptococcus salivarius subsp. thermophilus ( 1: 1 ) ) . Second treatment was carried out without addition of yoghurt starter but the pH was lowered using lactic acid in pattern similar to first treatment . Third treatment was similar to the first treatment but contained buffer to alleviate the reduction in pH , which reduced to 6.1 in comparison to 4.9 of the first treatment .
... Show MoreBackground: EBV infection in tissue micro-environment is challenged by the precisely regulated survivaland apoptosis mechanisms. Abnormal bcl-2 proto-oncogene expression in colonic carcinomas allowsaccumulation and propagation of these genetically altered cells.Objective: To analyze the relevant concordance of BCL-2 gene , EBNA1 s and LMP-1-EBV expression inissues from a group of Iraqi patients with colonic adenocarcinomas.Patients and Methods: One hundred (100) tissue biopsies, belonged to (40) patients with colorectalcancers, (40) patients with benign colon tumors, and (20) apparently normal colorectal control tissues,were enrolled in this study. The detection of EBNA1 s and LMP-1-EBV as well as BCL-2 was done byimmunohistochemist
... Show MoreThe proton-neutron interacting boson model (IBM-2) has been used to make a schematic study of the Ruthenium ( ) isotopes of mass region around with and . For each isotope of the values of the IBM-2 Hamiltonian parameters, which yield an acceptable results for excitation energies in comparison with those of experimental data, have been determined. Fixed values of the effective charges ( ) and of the proton and neutron g factors ( and ) have been chosen for all isotopes under study. The calculated electric quadrupole moments of state, transitions, the magnetic dipole moments transitions and mixing ratios are in reasonable agreement with the experimental data.
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