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 purpose of this study is to develop and assess the effectiveness of exercises using heavy and hanging ropes for handball players, focusing on enhancing specific physical abilities and shooting accuracy. The research addresses the gap in training methodologies by comparing the effects of heavy rope exercises versus hanging rope exercises. An experimental design was used in two equal groups, besides pre-testing and post-testing. The study involved 16 players from the School of Handball for the season 2022–2023. The sample included 14 players, who were then randomly divided into two experimental groups of 7 each. The first group performed heavy rope exercises, while hanging rope exercises were included in the plan of the second group. Th
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In this work , an effective procedure of Box-Behnken based-ANN (Artificial Neural Network) and GA (Genetic Algorithm) has been utilized for finding the optimum conditions of wt.% of doping elements (Ce,Y, and Ge) doped-aluminizing-chromizing of Incoloy 800H . ANN and Box-Behnken design method have been implanted for minimizing hot corrosion rate kp (10-12g2.cm-4.s-1) in Incoloy 800H at 900oC . ANN was used for estimating the predicted values of hot corrosion rate kp (10-12g2.cm-4.s-1) . The optimal wt.% of doping elements combination to obtain minimum hot corrosion rate was calculated using genetic alg
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In this work, two algorithms of Metaheuristic algorithms were hybridized. The first is Invasive Weed Optimization algorithm (IWO) it is a numerical stochastic optimization algorithm and the second is Whale Optimization Algorithm (WOA) it is an algorithm based on the intelligence of swarms and community intelligence. Invasive Weed Optimization Algorithm (IWO) is an algorithm inspired by nature and specifically from the colonizing weeds behavior of weeds, first proposed in 2006 by Mehrabian and Lucas. Due to their strength and adaptability, weeds pose a serious threat to cultivated plants, making them a threat to the cultivation process. The behavior of these weeds has been simulated and used in Invas
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The plant Zizyphus spina-christa grows wildly in the middle and southern of Iraq locally named Nabag. In this study the antibacterial activity of several different plant extract (alcoholic hot and cold extract 80%, aqueous hot and cold extract) was tested against some gram negative bacteria that related to Enterobacteriacea as follow; Pseudomonas aeruginosa, Escherchia coli Proteus mirabilis, Serratia mercesence,. Aeromonas sp, Klebsiella pneumoniae ,Shigella sp, Salmonella enteritidis (134), S. typhi(97), S. typhimurium (300) , S. typhi, . The results showed that efficient method of extract was alcoholic hot extract from other extract methods that are used in this study. The detection of active compound in crude extracts of the leaves show
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The research aims to: Preparing rehabilitative exercises with accompanying tools to rehabilitate those with shoulder dislocation. Knowing the effect of rehabilitative exercises and accompanying aids in improving the muscular strength and motor range of those with dislocations in the shoulder joint. The two researchers used the experimental design with the same experimental group with the pre and post tests, so the researcher chose a sample appropriate to the nature of his research problem, its goals and its hypotheses, as a sample of the injured was chosen to remove the shoulder joint, who completed the treatment, who were not practicing sports, and those who went to the Physiotherapy Center at Al-Was
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Aphid Aphis spp (Hemiptera:Aphididae) and Thrips Thrips spp (Thysanoptera: Thripidae) an economically important pests on several crops in the world and Iraq, that transfer many viruses diseases to it. Field studies were conducted to assessment the population density of these insects and susceptibility of six varieties (Barin, Revera, Divela, Rudlph, Alazata and Pleny) to infestation during 2013 spring season. The results were showed that all Potato varieties were infested by Aphis and Thrips on spring plantation but with different percentage. The Divela variety was higher percentage of infestation and high population density of aphid which averaged 1.47 insect/ leaf while in Alazata was the lower population density which averaged 1.02 in
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The study aims to provide a Suggested model for the application of Virtual Private Network is a tool that used to protect the transmitted data through the Web-based information system, and the research included using case study methodology in order to collect the data about the research area ( Al-Rasheed Bank) by using Visio to design and draw the diagrams of the suggested models and adopting the data that have been collected by the interviews with the bank's employees, and the research used the modulation of data in order to find solutions for the research's problem.
The importance of the study Lies in dealing with one of the vital topics at the moment, namely, how to make the information transmitted via
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This study aimed to improve the microencapsulation technique using a type coating the encapsulation Layer by Layer, which provide the best protection for life Lactobacillus casei in the extrusion method and use the microencapsulation of materials of the protein concentrated by protein 80% and the coating with alginate and chitosan have the results showed the variation in the difference of the binding process encapsulation yield among the types of coating through. by studying of these the effect o stability of the bio probiotic free cell and the three types coated towards three different concentrations from bile salts 0, 0.3, 0.5 and 0.7% when the periods of time different of zero and two and three hours at incubation the recorded
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