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.
Elzaki Transform Adomian decomposition technique (ETADM), which an elegant combine, has been employed in this work to solve non-linear Riccati matrix differential equations. Solutions are presented to demonstrate the relevance of the current approach. With the use of figures, the results of the proposed strategy are displayed and evaluated. It is demonstrated that the suggested approach is effective, dependable, and simple to apply to a range of related scientific and technical problems.
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Artificial intelligence (AI) is entering many fields of life nowadays. One of these fields is biometric authentication. Palm print recognition is considered a fundamental aspect of biometric identification systems due to the inherent stability, reliability, and uniqueness of palm print features, coupled with their non-invasive nature. In this paper, we develop an approach to identify individuals from palm print image recognition using Orange software in which a hybrid of AI methods: Deep Learning (DL) and traditional Machine Learning (ML) methods are used to enhance the overall performance metrics. The system comprises of three stages: pre-processing, feature extraction, and feature classification or matching. The SqueezeNet deep le
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Artificial intelligence (AI) is entering many fields of life nowadays. One of these fields is biometric authentication. Palm print recognition is considered a fundamental aspect of biometric identification systems due to the inherent stability, reliability, and uniqueness of palm print features, coupled with their non-invasive nature. In this paper, we develop an approach to identify individuals from palm print image recognition using Orange software in which a hybrid of AI methods: Deep Learning (DL) and traditional Machine Learning (ML) methods are used to enhance the overall performance metrics. The system comprises of three stages: pre-processing, feature extraction, and feature classification or matching. The SqueezeNet deep le
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The aim of this study is to evaluate the association between IBD and oral symptom and mucosal lesions in patients with Crohn’s disease and ulcerative colitis
Methods: This is a cross-sectional study that has been done in (Kurdistan center for Gastroenterology and hepatology) of Teaching Hospital in Sulaymaniyah-Iraq, which included 101 patients previously diagnosed with Inflammatory Bowel Disease who were interviewed regarding manifestations of inflammatory bowel disease especially oral manifestations. Required data were collected through a specially designed questionnaire,
Results: The patients’ mean age was 45.74±12.58 years. Patients with ulcerative colitis and Crohn’s disease w
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This study presents an investigation about the effect of fire flame on the punching shear strength of hybrid fiber reinforced concrete flat plates. The main considered parameters are the fiber type (steel or glass) and the burning steady-state temperatures (500 and 600°C). A total of 9 half-scale flat plate specimens of dimensions 1500mm×1500mm×100mm and 1.5% fiber volume fraction were cast and divided into 3 groups. Each group consisted of 3 specimens that were identical to those in the other groups. The specimens of the second and the third groups were subjected to fire flame influence for 1 hour and steady-state temperature of 500 and 600°C respectively. Regarding the cooling process, water sprinkling was applied directly aft
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The aim of this study is to develop the science textbook for the 1st intermediate grade by analyzing it according to life skills. Its core areas were mental skills, environmental skills, and health skills. The analysis tool was used after verifying its validity and stability in analyzing the science textbook for the 1st intermediate grade, and the results of the study resulted in the inclusion of mental skills on a high percentage of repetitions, while we find that this percentage is low in the inclusion of environmental and health skills. The study recommended the importance of achieving balance and justice in including skills in the science textbook for the 1st intermediate grade, by emphasizing the environmental and health skills by incr
... Show MoreThe reduction of vibration properties for composite material (woven roving E-glass fiber plies in thermosetting polyester matrix) is investigated at the prediction time under varied combined temperatures (60 to -15) using three types of boundary conditions like (CFCF, CCCF, and CFCC). The vibration properties are the amplitude, natural frequency, dynamic elastic moduli (young modulus in x, y directions and shear modulus in 1, 2 plane) and damping factor. The natural frequency of a system is a function of its elastic properties, dimensions, and mass. The woven roving glass fiber has been especially engineered for polymer reinforcement; but the unsaturated thermosetting polyester is widely used, offering a good balance of vibration p
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representing the media and communication problems and phenomena fertile material and of great importance in the media research, especially as they relate to various aspects of life and its impact on the culture of the community and on individuals and public opinion about the behavior of the various issues. The media incitement to violence and hatred of the most prominent media phenomena that increased the danger and expanded not at the local level, but also in the world. So we found it is important to study this problem from the standpoint of academic and professional. And according to the progress of this research is trying to answer a number of questions including:
A. What are the Iraqi Satellite TV channels most watched and follow
Cognitive methods play the role of regulator of the human environment for its direct relationship with sensory stimuli and stimuli associated with the organization of information and ideas and their preparation for use in subsequent situations. These methods determine the characteristic or ideal way of individual personality in the differentiation and integration of attitudes or cognitive field to which he is exposed. Therefore, the research aimed at the level of psychological stress and its relation to some personal characteristics that show the personality of the artist or the students of art.
Current research aims to.
- Identifying the extent of psychological stress and its relation to the personal ch