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.
The research seeks to identify the correlation relationship between strategic intelligence and fifth preparatory students’ achievement in mathematics. To achieve this objective, stratified random sampling were used based on participants’ gender and the branch of study. The sample consisted of (200) male and female fifth preparatory students for both (literary and scientific branch) who were displaced to Arbil city in Iraq for the academic year 2016-2017. As for research tool, the researcher administered strategic intelligence test to the study sample in the second semester which was designed by Ibrahim (2017), it includes (30) items divided into five domains (predictability, organized thinking, future view, motivation, and pa
... Show MoreThe current research aims to identify the level of both psychological comfort and job performance among a sample of high school teachers for the academic year (2019-2020). The researcher has built two tools to measure psychological comfort, and one to measure job performance. The researcher applied the two scales to a random stratified sample of (100) male and female teachers. The results showed a low level of feeling with psychological comfort among secondary school teachers and a good level of sense of job performance. There is no statistically significant difference in the level of psychological comfort according to gender. There is a significant difference in psychological comfort according to the variable of the length of service in
... Show MoreEarth cover of the city of Baghdad was studied exclusively within its administrative border during the period 1986-2019 using satellite scenes every five years, as Landsat TM5 and OLI8 satellite images were used. The land has been classified into ten subclasses according to the characteristics of the land cover and was classified using the Maximum Likelihood classifier. A study of the changing urban reality of the city of Baghdad during that period and the change of vegetation due to environmental factors, human influences and some human phenomena that affected the accuracy of the classification for some areas east of the city of Baghdad is presented. The year 2019 has been highlighted because of its privacy in changing the land cover of th
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In this paper, we will provide a proposed method to estimate missing values for the Explanatory variables for Non-Parametric Multiple Regression Model and compare it with the Imputation Arithmetic mean Method, The basis of the idea of this method was based on how to employ the causal relationship between the variables in finding an efficient estimate of the missing value, we rely on the use of the Kernel estimate by Nadaraya – Watson Estimator , and on Least Squared Cross Validation (LSCV) to estimate the Bandwidth, and we use the simulation study to compare between the two methods.
Leading edge serration is now a well-established and effective passive control device for the reduction of turbulence–leading edge interaction noise, and for the suppression of boundary layer separation at high angle of attack. It is envisaged that leading edge blowing could produce the same mechanisms as those produced by a serrated leading edge to enhance the aeroacoustics and aerodynamic performances of aerofoil. Aeroacoustically, injection of mass airflow from the leading edge (against the incoming turbulent flow) can be an effective mechanism to decrease the turbulence intensity, and/or alter the stagnation point. According to classical theory on the aerofoil leading edge noise, there is a potential for the leading edge blowi
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This study investigates the application of hydraulic acid fracturing to enhance oil production in the Mishrif Formation of the Al-Fakkah oilfield due to declining flow rates and wellhead pressures resulting from asphaltene deposition and inadequate permeability. Implementing acid fracturing, an established technique for low-permeability carbonate reserves, was essential due to the inadequacy of prior solvent cleaning and acidizing efforts. The document outlines the protocols established prior to and following the treatment, emphasizing the importance of careful oversight to guarantee safety and efficacy. In the MiniFrac treatment, 150 barrels of #30 cross-linked gel were injected at 25 barrels per minute, followed by an overflush wi
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This paper develops a fuzzy multi-objective model for solving aggregate production planning problems that contain multiple products and multiple periods in uncertain environments. We seek to minimize total production cost and total labor cost. We adopted a new method that utilizes a Zimmermans approach to determine the tolerance and aspiration levels. The actual performance of an industrial company was used to prove the feasibility of the proposed model. The proposed model shows that the method is useful, generalizable, and can be applied to APP problems with other parameters.
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Blockchain is an innovative technology that has gained interest in all sectors in the era of digital transformation where it manages transactions and saves them in a database. With the increasing financial transactions and the rapidly developed society with growing businesses many people looking for the dream of a better financially independent life, stray from large corporations and organizations to form startups and small businesses. Recently, the increasing demand for employees or institutes to prepare and manage contracts, papers, and the verifications process, in addition to human mistakes led to the emergence of a smart contract. The smart contract has been developed to save time and provide more confidence while dealing, as well a
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