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.
Community 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 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 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 .
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For the most reliable and reproducible results for calibration or general testing purposes of two immiscible liquids, such as water in engine oil, good emulsification is vital. This study explores the impact of emulsion quality on the Fourier transform infrared (FT-IR) spectroscopy calibration standards for measuring water contamination in used or in-service engine oil, in an attempt to strengthen the specific guidelines of ASTM International standards for sample preparation. By using different emulsification techniques and readily available laboratory equipment, this work is an attempt to establish the ideal sample preparation technique for reliability, repeatability, and reproducibility for FT-IR analysis while still considering t
... Show MoreObjectives: The study objectives were to evaluate customer satisfaction with community pharmacy services and measure the relationships between customer satisfaction and pharmacy/pharmacist characteristics and customer quality of life. Methods: This was a cross-sectional survey of a convenience sample of customers at 20 community pharmacies in 10 different geographical areas in Baghdad city between May and September 2018. We used the satisfaction items which were developed by Paterson and colleagues in 2013. The survey also assessed customer quality of life (QoL) with 12 QoL items. Results: The study recruited 400 pharmacy customers. Overall, customers reported good satisfaction with community pharmacy services. The most
... Show MoreThis experiment was performed to investigate the influence of different oils in the diets of laying quail on their egg quality characteristics. One hundred and twenty 7-wk old Japanese quails (Coturnix coturnix japonica) were allocated to four groups with three replicates containing 10 quail each (30 quail per each treatment group). They were fed for 13 weeks (including one week of adaptation period) on diets containing 3% oil from different sources, viz. either sunflower (T1), linseed (T2), maize (T3), or fish oil (T4). Inclusion the diet of laying quail with fish oil (T4) and maize oil (T2) resulted in significant increase with respect to egg weight, yolk weight, albumen weight, yolk diameter, yolk height, albumen diameter, albumen height
... Show MoreThis experiment was performed to investigate the influence of different oils in the diets of laying quail on their egg quality characteristics. One hundred and twenty 7-week-old Japanese quails (Coturnix coturnix japonica) were allocated to four groups with three replicates containing 10 quail each (30 quail per treatment group). They were fed for 13 weeks (including one week of adaptation period) on diets containing 3% oil from different sources, viz., sunflower (T1), linseed (T2), maize (T3), or fish oil (T4). Inclusion of the diet of laying quail with fish oil (T4) and maize oil (T2) resulted in a significant increase with respect to egg weight, yolk weight, albumen weight, yolk diameter, yolk height, albumen diameter, albumen height, sh
... Show MoreBackground: preparation of root canals is an important step in root canal treatment. Mechanical instrumentation of root canals cause an irregular layer of debris, known as the smear layer. As a result, several studies reported that preferring the removal of the smear layer. Objective: To study the influence of the energy (100 mJ) of Erbium, Chromium: Yttrium Scandium Gallium Garnet (Er,Cr:YSGG) laser at short pulse duration (60 μs) on smear layer removal of apical third after using Photon induced photoacoustic streaming technique. Materials and methods: Eighteen straight single-rooted mandibular premolars were used. The roots length were uniform to 14mm from the anatomic apex and
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