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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Background: Painful elbow joint over the lateral epicondyle especially with resisted wrist extension are common signs of lateral epicondyle tendinopathy, also called tennis elbow.
Objective: To evaluate the clinical outcome of local platelet rich plasma (PRP) injection in patients with chronic tennis elbow compared with a steroid (Depomedrol 40 mg) injection.
Methods: A total of 88 patients with chronic tennis elbow were treated at Al-Kindy Teaching Hospital and private clinics. All patients had chronic pain for about 24 weeks or more and had failed first line treatment. The patients dividing into two groups, Group A injected with PRP (n = 44), and group B injected with d
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This research discussed, the process of comparison between the regression model of partial least squares and tree regression, where these models included two types of statistical methods represented by the first type "parameter statistics" of the partial least squares, which is adopted when the number of variables is greater than the number of observations and also when the number of observations larger than the number of variables, the second type is the "nonparametric statistic" represented by tree regression, which is the division of data in a hierarchical way. The regression models for the two models were estimated, and then the comparison between them, where the comparison between these methods was according to a Mean Square
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In this research, the one of the most important model and widely used in many and applications is linear mixed model, which widely used to analysis the longitudinal data that characterized by the repeated measures form .where estimating linear mixed model by using two methods (parametric and nonparametric) and used to estimate the conditional mean and marginal mean in linear mixed model ,A comparison between number of models is made to get the best model that will represent the mean wind speed in Iraq.The application is concerned with 8 meteorological stations in Iraq that we selected randomly and then we take a monthly data about wind speed over ten years Then average it over each month in corresponding year, so we g
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In this paper, an adaptive active disturbance rejection control is newly designed for precise angular steering position tracking of the uncertain and nonlinear SBW system with time delay communications. The proposed adaptive active disturbance rejection control comprises the following two elements: (1) An adaptive extended state observer and (2) an adaptive state error feedback controller. The adaptive extended state observer with adaptive gains is employed for estimating the unmeasured velocity, acceleration, and compound disturbance which consists of system parameter uncertainties, nonlinearities, exterior disturbances, and time delay in which the observer gains are dynamically adjusted based on the estimation error to enhance est
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Correct grading of apple slices can help ensure quality and improve the marketability of the final product, which can impact the overall development of the apple slice industry post-harvest. The study intends to employ the convolutional neural network (CNN) architectures of ResNet-18 and DenseNet-201 and classical machine learning (ML) classifiers such as Wide Neural Networks (WNN), Naïve Bayes (NB), and two kernels of support vector machines (SVM) to classify apple slices into different hardness classes based on their RGB values. Our research data showed that the DenseNet-201 features classified by the SVM-Cubic kernel had the highest accuracy and lowest standard deviation (SD) among all the methods we tested, at 89.51 % 1.66 %. This
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This study was carried out to measure the percentage of heavy metals pollution in the water of the Diyala river and to measure the percentage of contamination of these elements in the leafy vegetables grown on both sides of the Diyala river, which are irrigated by the contaminated river water (celery, radish, lepidium, green onions, beta vulgaris subsp, and malva). Laboratory analysis was achieved to measure the ratio of heavy element contamination (Pb, Fe, Ni, Cd, Zn and Cr) using flame atomic absorption spectrophotometer during the summer months of July and August for the year 2017. The study showed that the elements of zinc, chromium, nickel and cadmium were high concentrations and exceeded. The maximum concentration of these
... Show MoreThe present research aims to design an electronic system based on cloud computing to develop electronic tasks for students of the University of Mosul. Achieving this goal required designing an electronic system that includes all theoretical information, applied procedures, instructions, orders for computer programs, and identifying its effectiveness in developing Electronic tasks for students of the University of Mosul. Accordingly, the researchers formulated three hypotheses related to the cognitive and performance aspects of the electronic tasks. To verify the research hypotheses, a sample of (91) students is intentionally chosen from the research community, represented by the students of the college of education for humanities and col
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The underlying objective of the international standard No. (6) to assist in accounting applications for the extractive industries, taking into consideration the goals and objectives contained in the sixteenth of the private International Accounting Standards criterion accounting for land, machinery and equipment, as well as Standard No. axes (38) relating to intangible assets, and in order to create a vision of a comprehensive development needs oil in order to exact evaluation of policies related to the particular needs and draw a comprehensive frameworks with respect to treatment of expenditures and revenues in the oil production industry, is also interested in Standard No. (6) within the primary objectiv
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The study aims to identify the mechanical and electrical activities of the heart according to the energy systems of advanced players and to detect the differences between the energy systems in terms of the mechanical and electrical activities of the heart for advanced players. It was clear from the results of the significance of the differences between the three groups according to the energy systems of the advanced players in all research variables that (the non-oxygenic system "Lactic"), which represents the advanced players in the arches (800 m, 1500 m) was the first in most tests of mechanical and electrical activities of the heart, which is (Margaria-Kalamen, Wingate, systolic muscle strength of the heart FC, Stroke Volume SV
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