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.
Background. Nanocoating of biomedical materials may be considered the most essential developing field recently, primarily directed at improving their tribological behaviors that enhance their performance and durability. In orthodontics, as in many medical fields, friction reduction (by nanocoatings) among different orthodontic components is considered a substantial milestone in the development of biomedical technology that reduces orthodontic treatment time. The objective of the current research was to explore the tribological behavior, namely, friction of nanocoated thin layer by tantalum (Ta), niobium (Nb), and vanadium (V) manufactured using plasma sputtering at 1, 2, and 3 hours on substrates made of 316L stainless steel (SS),
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This work deals with thermal cracking of slack wax produced as a byproduct from solvent dewaxing process of medium lubricating oil fraction in AL-Dura refinery. The thermal cracking process was carried out at a temperature ranges 480-540 ºC and atmospheric pressure. The liquid hourly space velocity (LHSV) for thermal cracking was varied between 1.0-2.5 . It was found that the conversion increased (61 - 83) with the increasing of reaction temperature (480 - 540) and decreased (83 - 63) with the increasing of liquid hourly space velocity (1.0 - 2.5).
The maximum gasoline yield obtained by thermal cracking process (48.52 wt. % of feed) was obtained at 500 ºC and liquid hour space velocity 1 . The obtaining liquid product at the best op
Phenol condensed with β-keto esters via Pechmann condensation to form derivatives of Coumarin in various reaction conditions by two ways. Present paper is comparative study of synthesis Coumarin with the yield of product , reaction time and reaction conditions.
An investigation was conducted to study the concentration of hydrogen peroxide by vacuum distillation. The effect of the process variables (such as vacuum pressure, reflux ratio, time of distillation, and packing height of the column used in the distillation process) on the concentration of hydrogen peroxide were investigated. During the third stage of distillation (95 wt.%) concentration was obtained.
Box-Wilson central composite rotatable design is used to design the experimental work for the mentioned variables. It was found that the concentration of hydrogen peroxide increases with Increasing vacuum pressure, decreasing reflux ratio, increasing the time of distillation and increasing the packing height.
The second ord
... Show MoreIn recent decades, global obesity has increased significantly, causing a major health problem with associated complications and major socioeconomic issues. The central nervous system (CNS), particularly the hypothalamus, regulates food intake through sensing the metabolic signals of peripheral organs and modulating feeding behaviors. The hypothalamus interacts with other brain regions such as the brain stem to perform these vital functions. The gut plays a crucial role in controlling food consumption and energy homeostasis. The gut releases orexigenic and anorexigenic hormones that interact directly with the CNS or indirectly through vagal afferent neurons. Gastrointestinal peptides (GIP) including cholecystokinin, peptide YY, Nesf
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This study revealed the efficiency of Bacillus subtilisin degrading two textile dyes (disperse red and disperse yellow), the rates of red dye removal when measured after 24, 48, 72 and 96 hours for the concentrations of 50 ppm were 51.67, 67.56, 84.67 and 95.33%, for the concentration 150 ppm were 41.67, 62.67, 80.67 and 89.67%, while for the concentration 300 ppm were 25.67, 42.67, 71.67 and 84.33%. The results of yellow dye removal showed that the concentration of 50 ppm were 49.67, 65.33, 83.33 and 92.67%, for the concentration of 150 ppm were 38.33, 60.33, 77.33 and 87.33%, and for the concentration, 300 ppm were 24, 36.67, 68.33 and 81.67%, when measured after 24, 48, 72 and 96 hours. Results recorded a slight decrease in pH valu
... Show MoreThe extraction of Basil oil from Iraqi Ocimum basillicum leaves using n-hexane and petroleum ether as organic solvents were studied and compared. The concentration of oil has been determined in a variety of extraction temperatures and agitation speed. The solvent to solid ratio effect has been studied in order to evaluate the concentration of Ocimum basillicum oil. The optimum experimental conditions for the oil extraction were established as follows: n-hexane as organic solvent, 60 °C extraction temperature, 300 rpm agitation speed and 40:1mL:g amount of solvent to solid ratio.
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This study assessed the advantage of using earthworms in combination with punch waste and nutrients in remediating drill cuttings contaminated with hydrocarbons. Analyses were performed on day 0, 7, 14, 21, and 28 of the experiment. Two hydrocarbon concentrations were used (20000 mg/kg and 40000 mg/kg) for three groups of earthworms number which were five, ten and twenty earthworms. After 28 days, the total petroleum hydrocarbon (TPH) concentration (20000 mg/kg) was reduced to 13200 mg/kg, 9800 mg/kg, and 6300 mg/kg in treatments with five, ten and twenty earthworms respectively. Also, TPH concentration (40000 mg/kg) was reduced to 22000 mg/kg, 10100 mg/kg, and 4200 mg/kg in treatments with the above number of earthworms respectively. The p
... Show MoreAdsorption is one of the most important technologies for the treatment of polluted water from dyes. Theaim of this study is to use a low-cost adsorbent for this purpose. A novel and economical adsorbent was used to remove methyl violet dye (MV) from aqueous solutions. This adsorbent was prepared from bean peel, which is an agricultural waste. Batch adsorption experiments were conducted to study the ability of the bean peel adsorbent (BPA) to remove the methyl violet (MV) dye. The effects of different variables, such as weight of the adsorbent, pH of the MV solution, initial concentration of MV, contact time and temperature, on the adsorption behaviour were studied. It was found experimentally that the time required to achieve equilibrium
... Show MoreEquation Boizil used to Oatae approximate value of bladder pressure for 25 healthy people compared with Amqas the Alrotinahh ways used an indirect the catheter Bashaddam and found this method is cheap and harmless and easy