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.
ABSTRACT
This study was conducted in the poultry field of the department of animal production, college of agricultural engineering sciences, university of Baghdad for the period from 10/15/2021 to 11/25/2021 with the aim of showing the effect of adding different levels of dill seeds to the diet on productive and carcass traits For broiler meat. In this study, 200 unsexed broiler chicks of breed (Ross 308) were used, one day age, with a starting weight of 41.46 g. The chicks were randomly distributed to 5 treatments, and each treatment included 4 replicates, 10 birds for each replicate. The birds were fed three diets: the starter diet, the growth diet and the final diet. The experiment treatments were T1,
... Show MoreExperienced economic environmentRadical changes at the end of the last century and the beginning of the present century, resulting in new concepts and expectations in all aspects of economic, political, social and even behavioral.Each of these concepts is the result of rapid developments in the intangible space. Competition is no longer limited to the mere possession of tangible material resources, but because of its link to knowledge and technology content and to the comprehensive quality standards and efficient and effective policies of States. With the increasing pace of growth and interdependence among the global economies, this resulted in the birth of a new economic system led by technological development and financial liberalizati
... Show MoreExtended calculations for sputtering yield through bombed Nickel – target by Xenon ions plasma are accomplished. The calculations include changing the input parameters: the energy of xenon ions plasma, the hit target angle of nickel target, thickness of the nickel target layer, and the slight change in the surface binding energy of Nickel. The program TRIM is used to accomplish these calculations. The results show that the sputtering yields directly dependent on these parameters. The change in angles of incidence plasma ions and energy leads to a significant change in the sputtering yields. On the other hand, the sputtering yields ore highly affected by changing target width and surface binding energy at fixed ion parameters.
Two EM techniques, terrain conductivity and VLF-Radiohm resistivity (using two
different instruments of Geonics EM 34-3 and EMI6R respectively) have been applied to
evaluate their ability in delineation and measuring the depth of shallow subsurface cavities
near Haditha city.
Thirty one survey traverses were achieved to distinguish the subsurface cavities in the
investigated area. Both EM techniques are found to be successfiul tools in study area.
Light isotopes, especially closed shell nuclei, have significance in thermonuclear reactions of the Carbon-Nitrogen-Oxygen (CNO) cycle in stars. In this research, 12C(p, γ) 13N and 14N(p, γ) 15O reactions have been calculated by means of Matlab codes to find the reaction rate across a temperature range of 0.006 to 10 GK using non-resonant parts, as well as the astrophysical S- factor S(E) at low energies. It was concluded that the high binding energy of 12C and 14N nuclei make the reaction less probable thus enabling other competitive processes to develop, which enhances the probability of other competitive proton reactions in the CNO cycle.
Liquid-liquid membrane extraction technique, pertraction, using three types of solvents (methyl isobutyl ketone, n-butyl acetate, and n-amyl acetate) was used for recovery of penicillin V from simulated fermentation broth under various operating conditions of pH value (4-6) for feed and (6-8) for receiver phase, time (0-40 min), and agitation speed (300-500 rpm) in a batch laboratory unit system. The optimum conditions for extraction were at pH of 4 for feed, and 8 for receiver phase, rotation speed of 500 rpm, time of 40 min, and solvent of MIBK as membrane, where more than 98% of penicillin was extracted.
In this paper, a numerical model for fluid-structure interaction (FSI) analysis is developed for investigating the aeroelastic response of a single wind turbine blade. The Blade Element Momentum (BEM) theory was adopted to calculate the aerodynamic forces considering the effects of wind shear and tower shadow. The wind turbine blade was modeled as a rotating cantilever beam discretized using Finite Element Method (FEM) to analyze the deformation and vibration of the blade. The aeroelastic response of the blade was obtained by coupling these aerodynamic and structural models using a coupled BEM-FEM program written in MATLAB. The governing FSI equations of motion are iteratively calculated at each time step, through exchanging data between
... Show MoreImpact strength of self-compacted concrete is a field of interest, mostly when the concrete is produced from sustainable materials. This research's main objective is to clarify the ability to use two types of Portland limestone cement (Karasta and Tasluja) in self compacted concrete under impact loading, further to the economic and environmental benefits of the limestone cement. The impact loading was applied by a low-speed test, using the drop ball on concrete. Moreover, the study reveals the resistance of the grids reinforced concrete to impact loading by using polymer grid, and steel grid reinforced concrete slabs. Mixes reinforced by steel mesh had the highest results, indicating that the steel mesh was more robust because it had
... Show MoreThe present paper is an experimental study to improve the productivity of the conventional solar still. This done by modifying conventional still in a way that the distilled basin is larger than distillation basin, thus providing an increase in the condensation surface and speeding up the condensation process. Moreover, increase in the dimensions of the distilled base helps coupling reflective panels to the distilled base to reflect incident solar radiation to the distillation basin. For this purpose , two solar stills were made, one conventional designand another made according to the proposed design. The two solar stills were tested during the period from February to July 2009 under varying weather conditions of Basra, Iraq (latitude o
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