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.
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The aim of this study is modeling the transport of industrial wastewater in sandy soil by using finite element method. A washing technique was used to remove the industrial wastewater from the soil. The washing technique applied with an efficient hydraulic gradient to help in transport of contaminant mass by advection. Also, the mass transport equation used in modeling the transport of industrial wastewater from soil includes the sorption and chemical reactions. The sandy soil samples obtained from Al-Najaf Governorate/Iraq. The wastewater contaminant was obtained from Al- Musyiebelectricity power plant. The soil samples were synthetically contaminated with four percentages of 10, 20, 30 and 40% of the contaminant and these percentages calc
... Show MoreHerpes simplex virus (HSV) is a common human pathogen that causes severe infections in newborns and immunocompromised patients. Conjunctivitis or corneal epithelial keratitis is caused by HSV type 1 all over the world and at all times of the year. The present study was aimed at detecting HSV in patients suffering from conjunctivitis. One hundred and ten (110) clinical samples (90 patients and 20 controls, both males and females) of eye conjunctiva swabs were collected from patients of different ages. The samples were analyzed using qPCR and ELISA techniques. The qPCR results revealed that HSV was present in 47 (52.2%) of the 90 patients who were infected. Of these patients, 25 (48.0%) were males and 22 (57.8%) were females, indicati
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The main objectives of this research is to extract essential oil from: orange ( citrus sinensis), lemon( citrus limon) and mandarin( citrus reticulata) peels by two methods: steam distillation (SD) and microwave assisted steam distillation (MASD), study the effect of extraction conditions (weight of the sample, extraction time, and microwave power, citrus peel type) on oil yield and compare the results of the two methods, the resulting essential oil was analyzed by Gas Chromatography (GC).
Essential oils are highly concentrated substances used for their flavor and therapeutic or odoriferous properties, in a wide selection of products such as foods, medicines and cosmetics. Extracti
... Show MoreThe synthesis of nanoparticles (GNPs) from the reduction of HAuCl4 .3H2O by aluminum metal was obtained in aqueous solution with the use of Arabic gum as a stabilizing agent. The GNPs were characterized by TEM, AFM and Zeta potential spectroscopy. The reduction process was monitored over time by measuring ultraviolet spectra at a range of λ 520-525 nm. Also the color changes from yellow to ruby red, shape and size of GNP was studied by TEM. Shape was spherical and the size of particles was (12-17.5) nm. The best results were obtained at pH 6.
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This research deals with the motives of the use of Facebook by elderly people and the achieved needs, which leads the researcher to ask an important question: why an old persons use Facebook and are the achieved needs through which they got? The research aims to find out the habits and patterns of using Facebook by old men and stands on the main motives of the elderly in their use of Facebook. It also identifies the most prominent needs that have been made for the elderly as a result of their use of Facebook.
The research is a descriptive one in which the researcher uses survey method to achieve the desired goals. The researcher has chosen a group of old men from Diyala province. The total sample number is about
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The most universal and basic damages caused by an earthquakes are buildings damage and human casualties. A simplified method, the RADIUS 99 Tool is used to calculate seismic intensity (shaking) distribution, buildings damage, number of casualties and lifelines damage, due to assumed earthquake scenario. In this study, Al - Kadhmiya sector in Baghdad city was chosen for assessing seismic risk, for this purpose, this area was divided into mesh of 1*1 km2 cell size, and a scenario of (Manjil) earthquake (that struck Iran in 1990) was utilized with following earthquake magnitudes (5 and 7), with epicenter distance (3, 10 and 100 km), and depths (2 and 5 km). It was found that, the best soil types for constructions are those with medium and h
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