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 this paper, the Reliability Analysis with utilizing a Monte Carlo simulation (MCS) process was conducted on the equation of the collapse potential predicted by ANN to study its reliability when utilized in a situation of soil that has uncertainty in its properties. The prediction equation utilized in this study was developed previously by the authors. The probabilities of failure were then plotted against a range of uncertainties expressed in terms of coefficient of variation. As a result of reliability analysis, it was found that the collapse potential equation showed a high degree of reliability in case of uncertainty in gypseous sandy soil properties within the specified coefficient of variation (COV) for each property. When t
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Background: Glass ionomers have good biocompatibility and the ability to adhere to both enamel and dentin. However, they have certain demerits, mainly low tensile and compressive strengths. Therefore, this study was done to assess consistency and compressive strength of glass ionomer reinforced by different amount of hydroxyapatite. Materials and Methods: In this study hydroxyapatite materials were added to glass ionomer cement at different ratios, 10%, 15%, 20%, 25% and 30% (by weight). The standard consistency test described in America dental association (ADA) specification No. 8 was used, so that all new base materials could be conveniently mixed and the results would be of comparable value and the compressive strength test described by
... Show MoreThis paper aims to identify the contents of the advertisements of the (Take the Vaccine .. to Protect Yourself) campaign that was carried out by the Iraqi Ministry of Health for the period from (11/19/2020) to (4/1/2022), to raise awareness of the anti-Covid 19 virus vaccines, which it published on its official page on Facebook. The researcher used a comprehensive inventory method for the research community, and used the content analysis tool.
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Microorganisms have an active role in biotechnology for example yeasts, especially in some genus like Saccharomyces, Pichia, and Candida. C.tropicalis one of the most important species of Candida and despite it is one of the causative agents of candidiasis but it has a major role in the production of many chemical compounds. C.tropicalis in the previous study was isolated from sheep dung and morphologically and molecularly classified the result of sequencing was elucidate 100% similarity between the studied isolate and other isolates inserted in DNA Data Bank of Japan DDBJ, physiologically this isolate tolerated 6% ethanol concentration in broth media with the ability to the pro
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Calculation of the power density of the nuclear fusion reactions plays an important role in the construction of any power plants. It is clear that the power released by fusion reaction strongly depended on the fusion cross section and fusion reactivity. Our calculation concentrates on the most useful and famous fuels (Deuterium-tritium) since it represents the principle fuels in any large scale system like the so called tokomak.
The aesthetic dimension in popular subjects is one of the important topics in the history and culture of peoples, as it is the vessel from which their faith, traditions, original values, language, ideas, practices and way of life are derived, which expresses their culture and national identity, and it is the bridge of communication between generations throughout the ages.
It is one of the main pillars in the process of development and development, and popular subjects have special images related to real daily life, and they are the best source for man to narrate through him in his portrayal of daily life in general, and for the artist in particular, who is part of this daily life and its vocabulary, as he interacts with it so that
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In this paper, the generation of a chaotic carrier by Lorenz model
is theoretically studied. The encoding techniques has been used is
chaos masking of sinusoidal signal (massage), an optical chaotic
communications system for different receiver configurations is
evaluated. It is proved that chaotic carriers allow the successful
encoding and decoding of messages. Focusing on the effect of
changing the initial conditions of the states of our dynamical system
e.i changing the values (x, y, z, x1, y1, and z1).
(2)
This research was conducted to study the feasibility of using fruit peels as biosorbent for removal of Pb+2, Cu+2 and Zn+2 ions from simulated wastewater. A waste biomass of Pomegranate Peel or Punicagranatum L. (P. granatum L.) was chosen as neutral biosorbent in this study.Fourier transformation infrared (FTIR) was used to characterize the surface of PGP, the results confirm that amino, carboxylic, hydroxyl and carbonyl group on the surface of PGP. Different parameters such as initial concentration range between (25-200) mg/L, pH (3-7), contact time (1-2) hour, amount of sorbent (0.1- 4) gm, agitation speed range (200- 500) rpm and temperature (25- 50oC), influencing the sorp
... Show MoreLarge quantities of contaminated carwash wastewater are produced per day from carwash places. Extensively it contains large quantities of chemicals from detergents, oil, grease, heavy metals, suspended solids, types of hydrocarbons, and biological contents. A novel electrocoagulation treatment by foil electrodes was conducted to remove COD, turbidity, Total Dissolved Solids (TDS) from contaminated carwash wastewater and decrease its Electrical Conductivity (EC). A thin layer of aluminum foil is used as an electrode in this treatment process. The effects of different voltage and treatment times were studied. The best result was found at a voltage of 30 volts and treatment time 90 minute where the removal efficiency of COD
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