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.
In the absence of environmental regulation, food stays to be contaminated with heavy metals, which is becoming a big worry for human health. The present research focusses on the environmental and health effects of irrigating a number of crops grown in the soils surrounding the Al-Rustamia old plant using treated wastewater generated by the plant. The physicochemical properties, alkalinity, and electrical conductivity of the samples were evaluated, and vegetable samples were tested for Cd, Pb, Ni, and Zn, levels, and even the transfer factor (TF) from soils to crops and crop and multi-targeted risk, daily intake (DIM) of metals, and health risk index (HRI) was calculated. The findings found that the average contents of Zn, Pb, Ni, an
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The thermal distribution in the diseased tissue treated by different methods faces the problem of an uncontrollable defused heat. In the present article, we use a plasmonic bowtie nanoantenna working in the near infrared region to enhance the temperature confinement in the tissue. The Computer Simulation Technology Studio Suite package version 2019 was used to execute the design of both plasmonic nanoantenna and the tissue. Gold nanostructure and silicon carbide dioxide are the components the plasmonic nanoantenna in the bowtie shape. The results showed that the distance between the tumor tissue and the antenna is important to determine the intensity field where the maximum field is 5.9*107 V/m at a distance of 100 nm. The maximum
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In this work, pure and copper mixed oxide PAni nanofiber thin films are successfully synthesized on silicon substrates by hydrothermal method and spin coating technique at room temperature with thickness of about 325 nm. The structural, surface morphological, optical and photoconductivity properties have been investigated. The XRD results showed that PAni films have crystalline nature, CuO and PAni/CuO nanostructure composites are monoclinic polycrystalline structure. The FESEM images of PAni clearly indicate that it has nanofiber-like structure, whereas the CuO film has spongelike shape. The surface morphology analysis of PAni/CuO composite shows that nanofiber caped with inorganic material which is CuO is a core-shell structure. Op
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Abstract Objective: The study aimed to assess the factors contributes of patient with bladder cancer and to find out the relationship between the factors of bladder cancer with certain variable. Methodology: A descriptive study to assessment of factors that contribute to bladder cancer that was carried out Al-Karama teaching hospital, Al-Kendy teaching hospital, Specialty Surgery teaching hospital and Al-Yarmok teaching hospital for the period of November 2003 to August 2004. A purposive (non-probability) sample of (100) patients with bladder cancer. An assessment from was constructed for the purpose of the st
The process of self-assessment plays a key role in achieving quality educational institutions (college, department or program academic particular), because the assessment process provides reviews of the effectiveness of the criteria used in the enterprise, especially in the field of teaching and learning, and is result self-assessment providing self-assessment report. The self- assessment can be performed at different levels (college, academic department, Master, Ph.D. program, or courses). The importance of the research focused on to provide a measure of self-assessment helps profile officials in the implementation of the assessment process are clear and precise and fast, and to provide them to measure the availability requireme
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This research aimed to develop a simulation traffic model for an urban street with heterogeneous traffic capable of analyzing different types of vehicles of static and dynamic characteristics based on trajectory analysis that demonstrated psychophysical driver behavior. The base developed model for urban traffic was performed based on the collected field data for the major urban street in Baghdad city. The parameter; CC1 minimum headway (represented the speed-dependent of the safety distance from stop line that the driver desired) justified in the range from (2.86sec) to (2.17 sec) indicated a good match to reflect the actual traffic behavior for urban traffic streets. A good indication of the convergence between simulat
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The estimation of the amounts of Surface runoff resulting from rainfall in the water basins is of great importance in water resources management. The study area (Bahr Al-Najaf) is located on the western edge of the plateau and the southwestern part of the city center of Najaf, with an area of 2729.4 (km2). The soil and water assessment tool (SWAT) with ArcGIS software was used to simulate the runoff coming from the three main valleys (Kharr (A and B)), Shoaib Al-Rahimawi, and Maleh), that contribute the flow to the study area. The results of the model showed that the SWAT software was successfully simulating the flow conditions based on the coefficient of determination (R2), the Nash coefficient (NS
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the mental image is so important in human life as one of the major standers for his trends and behavior, and as the human nature requires to interest in things based on how much it’s close to and how much it effects on his interest, So the neighborhood countries was one of the topics that occupied the attention of the Iraqi individual and pushed him to form perceptions of them based on the cultural heritage and the historical relations of Iraq with these countries as well as the actions of neighboring countries on Iraq and the resulting effects on the course of events. the mental image is so important in human life as one of the major standers for his trends and behavior, and as the human nature requires to interest in things bas
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Education is the most powerful and important weapon in fighting poverty and unemployment because it provides students with new skills that appropriate the new market requirements and fair distribution of natural resources. It also transfers knowledge, skills, and ethics over generations. Education aims to create effective leaders who go under training and rehabilitation process, create a new human and instill faith, generate the creativity and innovation, and keep abreast with scientific process, updating curriculum, and finally, applying the technical education
Pots experiment was conducted in the green house of Biology Department, College of Education ( Ibn-AL-Haithum), University of Baghdad , during the growing season of 2005-2006 , to study the effect of five levels of urea fertilizer (0,50,100,150and 200) mg/pot in on vegetative growth of one wheat cultivar (Adanania) upon randomized complete block design with four replications. The results showed that significant difference between urea fertilizer levels above in vegetative growth characteristics ( plant height , leaf area , chlorophyll content, dry matter weight , relative efficiency and relative yield ) It was also showed that 200 mg/pot level was superior to urea fertilizer levels others in above charac
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