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.
This study aimed to obtain a local isolation of Aspergillus niger and then studied its ability to produce citric acid from raw materials available locally using solid state fermentation. Six local isolates were collected from different sources including some samples of the damaged fruits such as grapefruit, oranges and sindi. Wheat bran was used as a raw material or as culture medium for the production of citric acid from the collected isolates. The conditions for citric acid production were determined by humidity percentage of 1: 1 (water: culture medium), temperature of 28 C, pH 4 and inoculum dose with 5× 106 spore/ml and for 3 days of incubation. The orange was the best model for citric acid production with a concentration of 12.8 mg/m
... Show MoreNumerical simulations have been carried out on the solar chimney power plant systems. This paper gives the flow field analysis for a solar chimney power generation project located in Baghdad. The continuity, Naver-stockes, energy and radiation transfer equations have been solved and carried out by Fluent software. The governing equations are solved for incompressible, 3-D, steady state, turbulent is approximated by a standard k - model with Boussiuesq approximation to study and evaluate the performance of solar chimney power plant in Baghdad city of Iraq. The different geometric parameters of project are assumed such as collector diameter and chimney height at different working conditions of solar radiation intensity (300,450,600,750
... Show MoreIn this article the conventional "solid-state reaction" method was used to synthesize perovskite Li0.4Cd0.6Ba2Ca2Cu3O10+δ. Four main types of compounds were obtained by physically replacing calcium oxide with cadmium in proportions 0, 0.03, 0.06 and 0.09, the pure Li0.4Cd0.6Ba2Ca2Cu3O10+δ phase, and the phases Li0.4Cd0.6Ba2Ca1.97Cd0.03Cu3O10+δ
... Show MoreWe aimed to examine the potential protective effects of Iraqi
Rats were assigned to four groups, six in each group. Group I: rats were administered a daily oral dose of 1 mL/kg/day of distilled water. Group II: rats were intraperitoneally injected with 70 mg/kg DEN once per week for 10 conse
The use of bio-fruit waste has more attention in recent years because of the low cost of bio-fibers and the protection of the environment. In this study, the epoxy was reinforced with fruit residues (cantaloupe peel powder) in proportions (1%, 2%, 3%, 4%, 5%, 7.5%, and 10% by weight) as results of mechanical tests such as impact, hardness, flexural and compression.
Adding sub microns particle size cantaloupe peels particles with a weight ratio of 7.5% improves the epoxy mechanical properties, like impact strength, hardness, flexural strength, and compression strength by 59.43%, 5.8%, 45.7%, and 118.2%, respectively.
Using X-ray diffraction, the crystallite size ( D) of cantaloupe peel the powder was about (3 nm).
In
... Show MoreABSTRACT
The effect of adding raw bacteriocin produced by Lactobacillus bulgaricus to cheese curd at an amount of (5 and 10 and 15) mL/kg cheese as a biological preservative to prolong the shelf life of soft cheese, in addition to the control treatment, knowing that each 1 mL of bacteriocin filter contains 15 units/ mL of bacteriocin. The results of the physicochemical, microbial and sensory tests for cheese stored at refrigerator temperature for a period (zero) to (21) d of adding bacteriocin showed the superiority of the treatment of cheese added to 15 mL/kg cheese of bacteriocin over the rest of the other treatments during the storage period, wh
... Show MoreOff-nucleus isotropic magnetic shielding (σiso(r)) and multi-points nucleus independent chemical shift (NICS(0-2 Å)) index were utilized to find the impacts of the isomerization of gas-phase furfuraldehyde (FD) on bonding and aromaticity of FD. Multidimensional (1D to 3D) grids of ghost atoms (bqs) were used as local magnetic probes to evaluate σiso(r) through gauge-including atomic orbitals (GIAO) at density functional theory (DFT) and B3LYP functional/6-311+G(d,p) basis set level of theory. 1D σiso(r) responses along each bond of FD were examined. Also, a σiso(r) 2D-scan was performed to obtain σiso(r) behavior at vertical heights of 0–1 Å above the FD plane in its cis, transition state (TS) and trans forms. New techniques fo
... Show MoreThe present study was conducted to estimate the antimicrobial activity and the potential biological control of the killer toxin produced by
The isolation and characterization of