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.
Inthis study new derivatives of Schiff bases and nucleoside analogues have been synthesized from the starting material D-glucose after a series of reactions. Derivative 1 was prepared from D-glucose then react with P-bromoacetophenone gave derivative 2 was reacted with dimethyl sulfoxide and acetic anhydride for dehydration a molecule of water gave 3. The spiro ring was prepared at 3-position from the reaction of 3 derivative with 1-phenyl-2–thioureagave 4. The protection group at 1 position was removed by using acetic acid fllowed by periodate oxidation to obtain 6. Reaction of 6 with hydrazide derivative at once and dtriazole derivative at another gave 8 and 9 respectively. Compound 6 was reduced to gave derivative 7. The 1-hydroxylgrou
... Show MoreBackground: Oral squamous cell carcinoma (OSCC) remains a lethal and deforming disease, with a significant mortality and a rising incidence in younger and female patients. It is thus imperative to identify potential risk factors for OSCC and oral PMDs and to design an accurate data collection tool to try to identify patients at high risk of OSCC development. 14 factors consistently found to be associated with the pathogenesis of OSCC and oral PMDs. Eight of themwere identified as high risk (including tobacco, alcohol, betel quid, marijuana, genetic factors, age, diet and immunodeficiency) and 6 low risk (such as oral health, socioeconomic status, HPV, candida infection, alcoholic mouth wash and diabetes) were stratified according to severit
... Show MoreIn this study , Iraqi Bentonite clay was used as a filler for polyvinyl chloride polymer. Bentonite clay was prepared as a powder for some certain particle size ,followed by calcinations process at (300,700,900) OC ,then milled and sieved. The selected sizes were D ~75 µm and D ~150. After that polyvinyl Al-Cohool solution prepared and used as a coated layer covered the Bentonite powder before applied as a filler ,followed by drying , milling and sieving for limited recommend sizes. polyvinyl chloride solutions were prepared and adding of modified Bentonite power at certain quantities were followed .Sheet of these variables on the mechanical and thermal properties of the prepared reinforced particular polyvinyl chloride composite
... Show MoreBackground Numerous studies indicated that workers in the health sector suffer from work stress, hassles, and mental health problems associated with COVID-19, which negatively affect the completion of their job tasks. These studies pointed out the need to search for mechanisms that enable workers to cope with job stress effectively. Objectives This study investigated psychological flow, mental immunity, and job performance levels among the mental health workforce in Saudi Arabia. It also tried to reveal the psychological flow (PF) and mental immunity (MI) predictability of job performance (JP). Method A correlational survey design was employed. The study sample consisted of 120 mental health care practitioners (therapists, psychologists, co
... Show MoreThe paper presents the design of a system consisting of a solar panel with Single Input/Multiple Outputs (DC-DC) Buck Converter by using Simulink dialogue box tools in MATLAB software package for simulation the system. Maximum Power Point Tracking (MPPT) technique depending on Perturb and Observe (P&O) algorithm is used to control the output power of the converter and increase the efficiency of the system. The characteristics of the MSX-60 PV module is chosen in design of the system, whereas the electrical characteristics (P-V, I-V and P-I curves) for the module are achieved, that is affected by the solar radiation and temperature variations. The proposed design module has been found to be stable for any change in atmospheric tempera
... Show MoreThis research is carried out to investigate the behavior of self-compacting concrete (SCC) two-way slabs with central square opening under uniformly distributed loads. The experimental part of this research is based on casting and testing six SCC simply supported square slabs having the same dimentions and reinforcement. One of these slabs was cast without opening as a control slab. While, the other five slabs having opening ratios (OR) of 2.78%, 6.25%, 11.11%, 17.36% and 25.00%. From the experimental results it is found that the maximum percentage decrease in cracking and ultimate uniform loads were 31.82% and 12.17% compared to control slab for opening ratios (OR
... Show MorePolymer metal complexes of poly ethylene glycol acetal and Ag (I), Cu (II), Ni (II), Mn (II), Co (III) and Hg (II) were prepared from the reaction of PEG with aldehyde derived fromErythro-ascorbic acid (pentulosono-ɣ-lactone-2, 3- enedianisoate). All these compounds were characterized by Thin Layer Chromatography (TLC) and FTIR spectra and aldehyde was also characterized by (U.V-Vis), 1HNMR,13CNMR, and mass spectra. It has been established that, the polymer and its metal complexes showedgood activities against four pathogenic bacteria (Escherichia coli , Klebsiellapneumonae,Staphylococcusaureus, Staphylococcus Albus) and two fungal (Aspergillus Niger,Yeast). The polymer metal complexes showed higher activity than the free polymer.Theorder
... Show MoreThe aim of this work is synthesis of _Eoly (Vinyl-4-AminoBenzoate) (PVAB) from reaction of _Eoly Vinyl Alkohol PVA with 4-aminobenzoyl chloride in alkaline media. We also prepare the metal complexes of poly (vinyl- 4-aminobenzoate) and antimicrobial properties were evaluated by dilute method against five pathogenic bacteria (Escherichia coli, Shigella dysentery, Klebsiella pneumonae, Staphylococcus aureus, Staphylococcus Albus) and two fungal (Aspergillus Niger, Yeast). All polymer metal complexes showed different activities against the various microbial isolates. The polymer metal complexes showed higher activity than the free polymer.
Abstract: Aluminum alloys grade 6061-T6 are characterized by their excellent properties and processing characteristics which make them ideal for varieties of industrial applications under cyclic loading, aluminum alloys show less fatigue life than steel alloys of similar strength. In the current study, a nanosecond fiber laser of maximum pulse energy up to 9.9 mJ was used to apply laser shock peening process (LSP) on aluminum thin sheets to introduce residual stresses in order to enhance fatigue life under cyclic loading Box-Behnken design (BBD) based on the design of experiments (DOE) was employed in this study for experimental design data analysis, model building and optimization The effect of working parameters spot size (ω), scannin
... Show MoreThe synthesized ligand [4-chloro-5-(N-(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)sulfamoyl)-2-((furan-2-ylmethyl)amino)benzoic acid] (H2L1) was identified utilizing Fourier transform infrared spectroscopy (FT-IR), 1 H, 13 C – NMR, (C.H.N), Mass spectra, UVVis methods based on spectroscopy. To detect mixed ligand complexes, analytical and spectroscopic approaches such as micro-analysis, conductance, UV-Visible, magnetic susceptibility, and FT-IR spectra were utilized. Its mixed ligand complexes [M(L1)(Q)Cl2] [ where M= Co(II), Ni(II) , and Cd(II)] and complexes [Pd(L1)(Q)] and [Pt(L1)(Q)Cl2]; [H2L1] =β-enaminone ligand =L1 and Q= 8-Hydroxyquinoline = L2]. The results showed that the complexes were synthesised utilizing the molar ratio M: L1
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