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.
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.
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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Studies on the flexural behavior of post-tensioned beams subjected to strand damage and strengthened with near-surface mounted (NSM) technique using carbon fiber-reinforced polymer (CFRP) are limited and fail to examine the effect of CFRP laminates on strand strain and strengthening efficiency systematically. Furthermore, a design approach for UPC structures in existing design guidelines for FRP strengthening techniques is lacking. Hence, the behavior of post-tensioned beams strengthened with NSM-CFRP laminates after partial strand damage is investigated in this study. The testing program consists of seven post-tensioned beams strengthened by NSM-CFRP laminates with three partial strand damage ratios (14.3% symmetrical damage, 14.3%
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The progress of science in all its branches and levels made great civilized changes of
our societies in the present day, it's a result of the huge amount of knowledge, the increase of
number of students, and the increase of community awareness proportion of the importance of
education in schools and universities, it became necessary for us as educators to look at
science from another point of view based on the idea of scientific development of curricula
and teaching methods and means of education, and for the studying class environment as a
whole, by computer and internet use in education to the emergence of the term education
technology, which relies on the use of modern technology to provide educational content to<
Art is a language in which the artist expresses himself, his society, and the events he lives in, so new artistic trends emerged, so the artist no longer practices his art as required by any previous artistic rules. And the thoughts wandering inside him, which led him to the abstract method in which the artist tries to employ the elements of the artwork in a plastic construction through which he achieves the relationships of the abstract form through the rhythms of lines, colors, spaces, shapes and textures without these plastic elements having any connection with the visual reality.
The research aims to find a new vision inspired by the school of geometric abstraction to enrich the field of Saudi plastic painting. And to take advan
A systematic approach is presented to achieve the stable grasping of objects through a two-finger robotic hand, in which each finger cavity was filled with granular media. The compaction of the latter, controlled by vacuum pressure, was used to adjust the structural and contact stiffness of the finger. The grasping stability was studied under the concurrent effect of an external torque and applied vacuum pressure. Stable grasping was defined as the no slippage condition between the grasped object and the two fingers. Three control schemes were adopted and applied experimentally to ensure the effectiveness of the grasping process. The results showed that stable and unstable grasping regions exist for each combination of applied torqu
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