Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
<p>The current work investigated the combustion efficiency of biodiesel engines under diverse ratios of compression (15.5, 16.5, 17.5, and 18.5) and different biodiesel fuels produced from apricot oil, papaya oil, sunflower oil, and tomato seed oil. The combustion process of the biodiesel fuel inside the engine was simulated utilizing ANSYS Fluent v16 (CFD). On AV1 diesel engines (Kirloskar), numerical simulations were conducted at 1500 rpm. The outcomes of the simulation demonstrated that increasing the compression ratio (CR) led to increased peak temperature and pressures in the combustion chamber, as well as elevated levels of CO<sub>2</sub> and NO mass fractions and decreased CO emission values un
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BACKGROUND: Nebulized Salbutamol have great advantages for patients with respiratory problems by depositing drugs directly to the lungs, inspite of reported adverse metabolic effects on different electrolytes and glucose heamostasis of patients.AIM OF STUDY: To evaluate the effect of nebulized salbutamol used in the management of patients with asthma who have normal serum potassium and blood glucose levels. in the emergency department after 30 and 60 minutes of administration and to find out if these results are of clinical importance that should be taken in consideration when treating patients especially those with abnormal glucose hemostasis or electrolyte disturbance. PATIENTS & METHODS: The study is a prospective follow
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This article examines and proposes a dietary chain model with a prey shelter and alternative food sources. It is anticipated that mid-predators' availability is positively correlated with the number of refuges. The solution's existence and exclusivity are examined. It is established that the solution is bounded. It is explored whether all potential equilibrium points exist and are locally stable. The Lyapunov approach is used to investigate the equilibrium points' worldwide stability. Utilizing a Sotomayor theorem application, local bifurcation is studied. Numerical simulation is used to better comprehend the dynamics of the model and define the control set of parameters.
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In this study a composite materials were prepared containing matrix of polymer blend (Epoxy (EP) 90% + unsaturated polyester (UPS) 10%), (Epoxy (EP) 80% + unsaturated polyester (UPS) 20%), reinforced with Kevlar (K) or, and iron woven (Fe) with one value of volume fraction (30) %. This composite are from: (EP 90%, UPE 10% +K), (EP 90%, UPE 10% +K+Fe), (EP 80%, UPE 20% +K), (EP 80%, UPE 20% +K+Fe). All samples were prepared using hand layup method and then impact test was done in both normal condition and after immersion in tap water for the same period time (eight weeks) also diffusion test was done for period's time (three months). The results showed that had been effected differently after immersion, but specimen (EP80%+UPS20%+K+Fe) ha
... Show MoreA series of tests were conducted to determine the susceptibility of eggs and neonates of the Rice Weevil Sitophilus oryzae L. (Coleoptera: Curculionidae), exposed to the insect growth regulator, Pyriproxyfen, on filter paper and on rough rice. In the first test, the hatch rate of eggs exposed on filter paper treated with Pyriproxyfen at the label rate of 0.003 mg [AI] /cm2 when used as a surface treatment in structures was 52.0 ± 7.3% compared to 93.0 ± 3.3% on untreated controls. In the second test, eggs were exposed to a dose-response series of 0.00003 to 0.03 mg [AI]/ cm2. Egg hatch was directly proportional to concentration and anged from 85.0 ± 2.0% on untreated controls to 26.7 ± 8.3% at the highest concentration tested. In the
... Show MoreDiabetes mellitus is a global problem nowadays due to increase the disease cases all over the world, in both the developed and developing countries which may affect the quality of life (QOL ) of diabetic patients. This study was conducted to assess the quality of life of patients with type 2 diabetes mellitus (DM) and to determine some selected clinical and sociodemographic factors that affect the quality of life of these patients in Al Hila city-Iraq. This was a cross sectional study in which 100 patients with type 2 diabetes mellitus attending diabetic outpatient clinics of Merjan Teaching Hospital-Al Hila. To assess the quality of life of those diabetic patients, the World Health Organizations Quality of Life Assessment (WHOQOL) was a
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The increasing population growth resulting in the tremendous increase in consumption of fuels, energy, and petrochemical products and coupled with the depletion in conventional crude oil reserves and production make it imperative for Nigeria to explore her bitumen reserves so as to meet her energy and petrochemicals needs. Samples of Agbabu bitumen were subjected to thermal cracking in a tubular steel reactor operated at 10 bar pressure to investigate the effect of temperature on the cracking reaction. The gas produced was analyzed in a Gas Chromatograph while the liquid products were subjected to Gas Chromatography-Mass Spectrometry (GC-MS) analysis. Heptane was the dominant gas produced in bitumen cracking at all temperatures and the r
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Zinc is one of the essential trace elements, it plays a key role in many biochemical and functional processes. It is less harmful than many other minerals, in the case of exposure to high doses of zinc, poisoning occurs, and this poisoning may mostly result from the accidental ingestion of household products containing zinc or nutritional supplements, this study was conducted to find out the effects of zinc on the concentration of amino acid. A total of 30 adult white mouse males were taken and divided into three groups; the first group (control) of 10 mice taken with distilled water for 30 days, the second group includes 10 mice that were dose with Zn drug concentration of 50 mg/kg/day for 30 days, the third group includes 10 mice that wer
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