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 term ‘photometry’ refers to the accurate determination of the apparent brightness of an astronomical object. Until roughly 1980, nearly all astronomical photometry was done by means of analog measurements of photographic plates, or by analog or digital (photon-counting) techniques with photomultipliers. These photometers produced brightness readings which were typically displayed on dials, plotted on strip charts or printed on strips of paper, and it was often quite practical to analyse these raw data with pencil, paper and a slide rule or table of logarithms. However, during the late 1970s electronic area detectors for astronomy became more advanced: first, for a brief period, television-type cameras were employed, but these were s
... Show MoreGround-based active optical sensors (GBAOS) have been successfully used in agriculture to predict crop yield potential (YP) early in the season and to improvise N rates for optimal crop yield. However, the models were found weak or inconsistent due to environmental variation especially rainfall. The objectives of the study were to evaluate if GBAOS could predict YP across multiple locations, soil types, cultivation systems, and rainfall differences. This study was carried from 2011 to 2013 on corn (Zea mays L.) in North Dakota, and in 2017 in potatoes in Maine. Six N rates were used on 50 sites in North Dakota and 12 N rates on two sites, one dryland and one irrigated, in Maine. Two active GBAOS used for this study were GreenSeeker and Holl
... Show MoreHypothyroidism is a condition in which thyroid hormones levels decreased in the blood. These hormones are necessary for energy production and body viability. In many occasions this condition is accompanied or followed by different metabolic disorders. The current study is conducted in the "Specialized center for endocrinology and diabetes" and carried on 70 hypothyroid patients and 60 randomly chosen individuals with normal thyroid function .Both groups were submitted to laboratory tests to evaluate thyroid function (T3,T4.TSH). The study involved evaluation of the relationship between hypothyroidism and insulin resistance (IR) . Health problem related to many diseases , became common lately. Insulin resistance diagnosed through
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Abstract Planetary nebulae (PN) represents the short phase in the life of stars with masses (0.89-7) M☉. Several physical processes taking place during the red giant phase of low and intermediates-mass stars. These processes include :1) The regular (early ) wind and the envelope ejection, 2) The thermal pulses during Asymptotic Giant Branch (AGB ) phase. In this paper it is briefly discussed how such processes affect the mass range of Planetary Nebulae(PN) nuclei(core) and their evolution, and the PN life time, and fading time for the masses which adopted. The Synthetic model is adopted. The envelope mass of star (MeN ) and transition time (ttr) calculated respectively for the parameter (MeR =1.5,2, 3×10-3 M☉). Another time scale is o
... Show MoreThe assessment of data quality from different sources can be considered as a key challenge in supporting effective geospatial data integration and promoting collaboration in mapping projects. This paper presents a methodology for assessing positional and shape quality for authoritative large-scale data, such as Ordnance Survey (OS) UK data and General Directorate for Survey (GDS) Iraq data, and Volunteered Geographic Information (VGI), such as OpenStreetMap (OSM) data, with the intention of assessing possible integration. It is based on the measurement of discrepancies among the datasets, addressing positional accuracy and shape fidelity, using standard procedures and also directional statistics. Line feature comparison has been und
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The formal integration of the interior spaces in general and the commercial spaces of the watch shops in the large commercial centers in particular is the goal that the designers aim to reach in order for the interior space to become successful in terms of the design idea and its characteristics. Implementation mechanism. One of the reasons for achieving formal integration in the interior spaces of watch shops is the requirements of the design that must be available in these spaces to reach a state of formal integration between the interior and the exterior so that the space becomes fully integrated in all respects. Because of the aforementioned reasons for dealing with the research, through four chapters: The first chapter included the
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The main objective of this study is to characterize the main factors which may affect the behavior of segmental prestressed concrete beams comprised of multi segments. The 3-D finite element program ABAQUS was utilized. The experimental work was conducted on twelve simply supported segmental prestressed concrete beams divided into three groups depending on the precast segments number. They all had an identical total length of 3150mm, but each had different segment numbers (9, 7, and 5 segments), in other words, different segment lengths. To simulate the genuine fire disasters, nine beams were exposed to high-temperature flame for one hour, the selected temperatures were 300°C (572°F), 500°C (932°F) and 700°C (1292°F) as recomm
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Purpose: The main objective of this paper is, to determine the optimal no. of technicians’ men in a workshop crew of an Industrial System. Theoretical framework: The purpose of applying these tools is to explore their ability to reduce costs and improvements that can be obtained in the process of providing services to the end customer. Design/methodology/approach: The literature structure review was built from analyzing 12 of scientific papers and books, from web sciences and the Elsevier database. The papers were analyzed from descriptive, methodologic, and citation characteristics. Finding: By applying the equation model of the paper, the optimal no. of technician men in the crew of the workshop can be determined when
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