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.
A restrictive relative clause (RRC hereafter), which is also known as a defining relative clause, gives essential information about a noun that comes before it: without this clause the sentence wouldn’t make much sense. A RRC can be introduced by that, which, whose, who, or whom. Givon (1993, 1995), Fox (1987), Fox and Thompson (1990) state that a RCC is used for two main functions: grounding and description. When a RRC serves the function of linking the current referent to the preceding utterance in the discourse, it does a grounding function; and when the information coded in a RRC is associated with the prior proposition frame, the RRC does a proposition-linking grounding function. Furthermore, when a RRC is not used to ground a new di
... Show MoreObjective: The objective of the study was to test the hypothesis, that umbilical cord blood crude serum applied topically with its high concentration of growth factors may promote an early healing for animal models with burn injury.
Methods: Fresh human umbilical cord blood UCBS was collected and screened for transmitted diseases such as hepatitis B, hepatitis C and HIV. Mice and rabbits were scalded by boiling water and chemical burning by NaOH, then treated with UCBS. In comparison with a Cetrimide treated group and a control group (without treatment). The UCBS was subjected to microbial testing to demonstrate the presence or absence of extraneous viable contaminating microorganisms.
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In this study, the relationship between the bare soil temperature with respect to its salinity is presented, the bare soil feature is considered only by eliminating all other land features by classifying the site location by using the support vector machine algorithm, in the same time the salinity index that calculated from the spectral response from the satellite bands is calibrated using empirical salinity value calculated from field soil samples. A 2D probability density function is used to analyze the relationship between the temperature rising from the minimum temperature (from the sunrise time) due to the solar radiation duration tell the time of the satellite capturing the scene image and the calibrated salinity index is presented. T
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The research tackled to solve Sudoku grid problem 9 ×9 , one of artificial intelligence problems. This problem has many of solutions in search space to generate Sudoku grid by using magic square of odd order as 3. This research concludes solution by proposed heuristic algorithm from magic square of odd order as 3 and no given numbers (from 1 to 9) in each cell of nine Sudoku grid cells in starting of problem solution, this is not similar the solution in old classic methods to generate all sub grids in Sudoku grid. The experimental results in this paper show the easily implementation to solve the problem to manage without manual method, additional to position of numbers (1, 2,..9) in center of each sub grid in Sudoku grid
... Show MoreThis study deals with the aircraft wing analysis (numerical and experimental) which subjected to fatigue loading in order to analyze the aircraft wing numerically by using ANSYS 15.0 software and experimentally by using loading programs which effect on fatigue test specimens at laboratory to estimate life of used metal (aluminum alloy 7075-T651) the wing metal and compare between numerical and experimental work, as well as to formulate an experimental mathematical model which may find safe estimate for metals and most common alloys that are used to build aircraft wing at certain conditions. In experimental work, a (34) specimen of (aluminum alloy 7075-T651) were tested using alternating bending fatigue machine rig. The t
... Show MoreThis investigation aimed to explain the mechanism of MFCA by applying this method on air-cooled engine factory which was suffering from high production cost. The results of this study revealed that MFCA is a useful tool to identify losses and inefficiencies of the production process. It is found that the factory is suffering from high losses due to material energy and system losses. In conclusion, it is calculated that system losses are the highest among all the losses due to inefficient use of available production capacity.
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Test results of nine reinforced concrete one way slab with and without lacing reinforcement are reported. The tests were designed to study the effect of the lacing reinforcement on the flexural response of one way slabs. The test parameters were considered is the lacing steel ratios of (0, 0.0025, 0.0045, and 0.0065), flexural steel ratios of (0.0025, 0.0045, and 0.0065) and span to the effective depth ratios of (11, 13, and 16). Two specimens had no lacing reinforcement and the remaining seven specimens had the lacing reinforcement. Four point bending test were carried out, one of the specimens was tested under the static load applied gradually up to failure and the other specimens were tested under repeated load (5 cyc
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