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 Hopfield network is one of the easiest types, and its architecture is such that each neuron in the network connects to the other, thus called a fully connected neural network. In addition, this type is considered auto-associative memory, because the network returns the pattern immediately upon recognition, this network has many limitations, including memory capacity, discrepancy, orthogonally between patterns, weight symmetry, and local minimum. This paper proposes a new strategy for designing Hopfield based on XOR operation; A new strategy is proposed to solve these limitations by suggesting a new algorithm in the Hopfield network design, this strategy will increase the performance of Hopfield by modifying the architecture of t
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With the World Health Organization reporting over 30,000 deaths and 200,000 to 400,000 new cases annually, visceral leishmaniasis is a serious disease affecting some of the world's poorest people. As drug resistance continues to rise, there is a huge unmet need to improve treatment. Miltefosine remains one of the main treatments for leishmaniasis, yet its mode of action (MoA) is still unknown. Understanding the MoA of this drug and parasite response to treatment could help pave the way for new and more successful treatments for leishmaniasis. A novel method has been devised to study the metabolome and lipidome of
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This study aimed to determine obesity level of some population in Baghdad by using Bio-electrical impedance analysis (BIA) and compared with anthropometric measurements such as body mass index (BMI), waist circumference (WC) and waist-to-hip ratio (WHR). Statistical analysis results of linear correlation coefficients for obesity indicators showed that BIA correlation 0.92 was most significant and reliable for obesity measurement.
Results of BIA method for age group 20-29 years showed that 44.4% of females were healthy body while 37.8% of males suffer from increased body fat. Results of age group 30-39 year showed that 32.6 of females were in healthy body and 42% of males were obese. In case age group 40-4
... Show MoreThis paper shews how to estimate the parameter of generalized exponential Rayleigh (GER) distribution by three estimation methods. The first one is maximum likelihood estimator method the second one is moment employing estimation method (MEM), the third one is rank set sampling estimator method (RSSEM)The simulation technique is used for all these estimation methods to find the parameters for generalized exponential Rayleigh distribution. Finally using the mean squares error criterion to compare between these estimation methods to find which of these methods are best to the others
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A laboratory investigation of six different tests were conducted on silty clay soil spiked with lead in concentrations of 1500 mg/kg. A constant DC voltage gradient of 1 V/cm was applied for all these tests with duration of 7 days remediation process for each test. Different purging solutions and addition configurations, i.e. injection wells, were investigated experimentally to enhance the removal of lead from Iraqi soil during electro-kinetic remediation process. The experimental results showed that the overall removal efficiency of lead for tests conducted with distilled water, 0.1 M acetic acid, 0.2 M EDTA and 1 M ammonium citrate as the purging solutions were equal to 18 %, 37 %, 42 %, and 29 %, respectively. H
... Show MoreReinforcing asphalt concrete with polyester fibers considered as an active remedy to alleviate the harmful impact of fatigue deterioration. This study covers the investigation of utilizing two shapes of fibers size, 6.35 mm by 3.00 mm and 12.70 mm by 3.00 mm with mutual concentrations equal to 0.25 %, 0.50 % and 0.75 % by weight of mixture. Composition of asphalt mixture consists of different optimum (40-50) asphalt cement content, 12.50 mm nominal aggregate maximum size with limestone dust as a filler. Following the traditional asphalt cement and aggregate tests, three essential test were carried out on mixtures, namely: Marshall test (105 cylindrical specimens), indirect tensile strength test (21 cylindrical specimens)
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The aim of this research is to construct an educational program in light of the theory of behavioral cognitive and its impact on the development of the efficient response to students affected by crises (centers of your right to education). To achieve the objectives of the research, two scales were developed by the researcher in addition to two equivalent hypotheses were formulated. The scale contains (26) items divided into five fields; for its validity and reliability were derived based on the measure of efficient response, an educational program based on the theory of behavioral cognition. The test and the educational program were applied to a sample of (60) students from the centers of your right to education, divided into experimenta
... Show MoreTransportation networks impact millions of people daily. Their efficiency immediately affects travel time, safety, and environmental sustainability. Unfortunately, various issues hinder the expected performance and efficiency of these networks. Traffic congestion is an up-to-date issue in the urban environment. Fuel consumption is high because travel time has increased, which has a passive environmental impact. Extensive research has been conducted to progress the intelligent transportation systems installed on communication networks and information to treat this congestion. However, there is a significant amount of affront residue in combining real-time data, estimation analytics, and 5G abilities effectively. This paper offers a n
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This research aims to choose the appropriate probability distribution to the reliability analysis for an item through collected data for operating and stoppage time of the case study.
Appropriate choice for .probability distribution is when the data look to be on or close the form fitting line for probability plot and test the data for goodness of fit .
Minitab’s 17 software was used for this purpose after arranging collected data and setting it in the the program.
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