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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In this research, the focus was placed on estimating the parameters of the Hypoexponential distribution function using the maximum likelihood method and genetic algorithm. More than one standard, including MSE, has been adopted for comparison by Using the simulation method
This study involves the investigation of the effect of nitrogen laser with 337.1 nm wavelength on the sensitivity of Staphylococcus aureus bacteria by using local therapeutic due to burns. Thirty six isolate of Staphylococcus aureus bacteria were isolated from 25 patients suffering from sever burns, each isolate of bacteria was irradiated with nitrogen laser at (5, 10, 15 and 30) pulses/second repetition rates for 1, 5, 10, 20 and 30 minutes for each repetition rate. The effects of nitrogen laser on the local therapeutics sensitivity of bacteria were obtained using Kirby Baur method. Changes in the sensitivity of bacteria to local therapeutics (Tetracyclin, Chloramphenicol, Flumizin and Fucidin) occur at high repetition rate(30 pulses/seco
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Deep drawing process to produce square cup is very complex process due to a lot of process parameters which control on this process, therefore associated with it many of defects such as earing, wrinkling and fracture. Study of the effect of some process parameters to determine the values of these parameters which give the best result, the distributions for the thickness and depths of the cup were used to estimate the effect of the parameters on the cup numerically, in addition to experimental verification just to the conditions which give the best numerical predictions in order to reduce the time, efforts and costs for producing square cup with less defects experimentally is the aim of this study. The numerical analysis is used to study
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Background: The excessive use and abuse of antibiotics contribute to bacterial resistance, raising the risk of complications and treatment failures. This study investigates adherence to antibiotic prescriptions among Iraqi dental patients, highlighting implications for antimicrobial resistance.Objective: To assess adherence levels and identify factors influencing antibiotic therapy compliance among dental patients.Methods: A cross-sectional survey was conducted in which adult dental patients aged 18 and older, who had been prescribed antibiotics within the past year, participated. The modified Morisky Medication Adherence Scale-8 items was used to evaluate adherence, and data were analyzed with IBM SPSS Statistics software V26.Results: Amon
... Show MoreIn this study, a 3 mm thickness 7075-T6 aluminium alloy sheet was used in the friction stir welding process. Using the design of experiment to reduce the number of experiments and to obtain the optimum friction stir welding parameters by utilizing Taguchi technique based on the ultimate tensile test results. Orthogonal array of L9 (33) was used based on three numbers of the parameters and three levels for each parameter, where shoulder-workpiece interference depth (0.20, 0.25, and 0.3) mm, pin geometry (cylindrical thread flat end, cylindrical thread with 3 flat round end, cylindrical thread round end), and thread pitch (0.8, 1, and 1.2) mm) this technique executed by Minitab 17 software. The results showed th
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The current study aims to compare between the assessments of the Rush model’s parameters to the missing and completed data in various ways of processing the missing data. To achieve the aim of the present study, the researcher followed the following steps: preparing Philip Carter test for the spatial capacity which consists of (20) items on a group of (250) sixth scientific stage students in the directorates of Baghdad Education at Al–Rusafa (1st, 2nd and 3rd) for the academic year (2018-2019). Then, the researcher relied on a single-parameter model to analyze the data. The researcher used Bilog-mg3 model to check the hypotheses, data and match them with the model. In addition
... Show MoreAbstract : A research was conducted to study the process parameters affecting hexavalent chromium Cr (VI) (carcinogenic compound) the removal percentage from the electrical industries company waste water that contain 88 mg/l of Cr (VI) concentration by adsorption onto tea wastes. Synthetic water with 88 mg/l Cr (VI) concentration was used. Several operation parameters affecting Cr (VI) removal efficiency were investigated, such as pH, initial Cr (VI) concentration, stirring time and tea wastes dose. The experimental results reveal that maximum Cr (VI) removal reached up to 94.26% at pH of 2, stirring time of 180 minute, tea wastes do
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Is in this research review of the way minimum absolute deviations values based on linear programming method to estimate the parameters of simple linear regression model and give an overview of this model. We were modeling method deviations of the absolute values proposed using a scale of dispersion and composition of a simple linear regression model based on the proposed measure. Object of the work is to find the capabilities of not affected by abnormal values by using numerical method and at the lowest possible recurrence.