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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Perimenopausal bleeding, is a very common problem, which is an alarming symptom for both; women and their doctors because of the rising fears of cellular changes or tumor of endometrium. In our study we tried to prove that collecting endometrial samples using the outpatient method of Pipelle is as effective as collecting the endometrial samples in the traditional method of Dilation and Curettage (DandC) in operation theatre which necessitates general anesthesia. Ninety four patients more than 40 years old were included in the study, all of them were complaining of abnormal uterine bleeding (pregnant ladies and ladies using hormonal contraception were excluded from the study) and endometrial samples were collected first in outpatient
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This work deals with thermal cracking of three samples of extract lubricating oil produced as a by-product from furfural extraction process of lubricating oil base stock in AL-Dura refinery. The thermal cracking processes were carried out at a temperature range of 325-400 ºC and atmospheric pressure by batch laboratory reactor. The distillation of cracking liquid products was achieved by general ASTM distillation (ASTM D -86) for separation of gasoline fraction up to 220 ºC from light cycle oil fraction above 220 ºC. The comparison between the conversions at different operating conditions of thermal cracking processes indicates that a high conversion was obtained at 375°C, according to gasoline production. According to gasoline produ
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In this research, the focus was on estimating the parameters on (min- Gumbel distribution), using the maximum likelihood method and the Bayes method. The genetic algorithmmethod was employed in estimating the parameters of the maximum likelihood method as well as the Bayes method. The comparison was made using the mean error squares (MSE), where the best estimator is the one who has the least mean squared error. It was noted that the best estimator was (BLG_GE).
The reducing of erosion and the solubility of irrigation canals soils which constructed on gypsum soil is important in civil and water resources engineering. The main problem of gypsum soils is the presence of gypsum which represents one of most complex engineering problems, especially when accompanied by the moving of water which represent dynamic load along the canal. There are several solutions to this problem, in this research “Poly urethane” is used to give the gypsum soil sufficient hardness to reduce the solubility and erosion, after compacting the soil in the canal, percentages of Poly urethane was used to making cover to the soil by mixing percent of soil with Poly urethane, and the ratio was as follows: (5 and 10) % an
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