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.
Quality control charts are limited to controlling one characteristic of a production process, and it needs a large amount of data to determine control limits to control the process. Another limitation of the traditional control chart is that it doesn’t deal with the vague data environment. The fuzzy control charts work with the uncertainty that exists in the data. Also, the fuzzy control charts investigate the random variations found between the samples. In modern industries, productivity is often of different designs and a small volume that depends on the market need for demand (short-run production) implemented in the same type of machines to the production units. In such cases, it is difficult to determine the contr
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Abstract
Praise be to Allah and prayers and peace be upon our Prophet, Muhammad, his family and all of his companions,
This research addresses the issue of judge's preaching to the litigants and witnesses; it is a very significant issue since the judge cannot know the insides and facts, but it issues judgments based on the hearings. Since people are originally wrong-doing and ignorant, they, therefore, commit injustice, oppression, false adversarial, and false testimony. However, some people can possibly retreat and return to the right, after being inattentive or recalcitrant, by preaching. This fact led scholars to talk about the judge's preaching to litigant and witnesses and this research is conducted
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The research is summarized in the construction of a mathematical model using the most common methods in the science of Operations Research, which are the models of transportation and linear programming to find the best solution to the problem of the high cost of hajj in Iraq, and this is done by reaching the optimum number of pilgrims traveling through both land ports and the number Ideal for passengers traveling through airports by Iraqi Airways, instead of relying on the personal experience of the decision-maker in Hajj and Umrah Authority by identifying the best port for pilgrim's travel, which can tolerate right or wrong, has been based on scientific methods of Operations Research, the researcher built two mathematical models
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The valley Dwiridj of drainage basins task that lies east of Iraq and thus we have in this study the application of tow models athletes on the three basins of the valley to get Mor e values accurate to Estimate the volume of runoff and peak discharge and time climax and through the use of Technology remote sensing (GIS),has been show through the application of both models, that the maximum value for the amount of Dwiridj valley of (1052/m3/s) According to Equation (SCS-CN) and about (1370.2/m3/s)by approach (GIUH) that difference is the amount of discharge to the Equation (SCS-CN) ar not accurate as(GIUH) approaches Equation ecalling the results of the Field ces Department of damand reservoirs that the volume of runoff to the valley wase
... Show MoreThis research aims to analyze and evaluate the reality of the total quality management for the central laboratories by comparing systems of work in the laboratories of Al- Kadhimiya Didactic Hospital with the requirements of ISO 17025 to determine the degree of compatibility and the willingness to adapt to the requirements of the above specification and to show the ability of building an applicable quality management system and to identify problems and their mitigations and prevention to increase.
This study gains its importance from the importance of the labs which stems from the fact that the process of health is a set of interrelated activities, Medical examinations and tests con
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Background: Melanin pigmentation of the gingiva appears in all ethnicities. Excessive pigmentation is an esthetic concern that has increased awareness about depigmentation procedures. This epidemiological study aims to find the correlation between skin color and gingival pigmentation in Sulaimani Governorate, Kurdistan/Iraq.
Subjects and Methods: A total of 820 apparently healthy and non-smokers, including 338 males and 482 females with healthy gingiva, aged between (18-40 years old) were enrolled in this study. Clinical examination on the participants’ gingivae was performed to assess color, and the distribution of pigmentations. Afterward the of participants skin color were
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A simple straightforward mathematical method has been developed to cluster grid nodes on a boundary segment of an arbitrary geometry that can be fitted by a relevant polynomial. The method of solution is accomplished in two steps. At the first step, the length of the boundary segment is evaluated by using the mean value theorem, then grids are clustered as desired, using relevant linear clustering functions. At the second step, as the coordinates cell nodes have been computed and the incremental distance between each two nodes has been evaluated, the original coordinate of each node is then computed utilizing the same fitted polynomial with the mean value theorem but reversibly.
The method is utilized to predict
... Show MoreThe aim of the research is to know the level of mental motivation among students of the Arabic language departments in the Faculties of Education in the universities of Baghdad Governorate and its relationship to their attitudes towards the profession, and the level of orientation towards the profession among students of the Arabic language departments in the Faculties of Education. And the correlational relationship between mental motivation and career orientation among students of Arabic language departments in the Faculties of Education, and the current research is determined by students of Arabic language departments in the Faculties of Education and the universities (Education Ibn Rushd- University of Baghdad, Education-  
... Show MoreBackground: Saliva plays an important role in oral health. Several salivary proteins are involved in the antimicrobial defence mechanism and are able to eliminate or inhibit bacterial growth in the oral cavity. Secretory IgA (SIgA) is one of the principal antibodies present in saliva, could help oral immunity by preventing microbial adherence, neutralizing enzymes and toxins. The aim of this study was to investigate the relationship between salivary Streptococcus Mutans (SM) count and S IgA in stimulated whole saliva in children with primary dentition compared to those with permanent teeth in relation to some oral hygiene parameters. Material and methods: Stimulated whole saliva was collected from 50 children (25 with primary dentation and
... Show MoreThe research aim at identifying the time of motor response to auditory and visual stimuli as well as identifying the accuracy of blocking and finding the relationship between motor repose time and blocking accuracy. The community was (7) primer soccer league of 2019 – 2020 and the subjects were (24) volleyball players from Al Jaish and Al Shorta clubs ten players from Al Shorta club performed the pilot study. The researchers used the descriptive method and the data was collected and treated using SPSS. The results showed a significant relationship between response time and blocking accuracy. The researchers recommended concentrating on applying scientific principles for developing time of motor response in a manner suitable for bl
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