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 study aims to identify the relationship between forgiveness and social intelligence among elementary school students. The study employed a descriptive analytical approach, whereby a total of (500) elementary school student were selected randomly regarding the variable of gender and economical status. Two scales were prepared: one to measure the forgiveness depending on Albort’s theory that consist of (20) item, and the other to measure the social intelligence according to Tony’s theory which composed of (20) item as well. The result revealed that 6th grade students have interested level of the forgiveness and social intelligence, the girl showed significant differences according to the forgiveness variable, the sample
... Show MoreThe aim of this study is to determine serum IL-33 levels and atherogenic index of plasma (AIP) .Forty patients with moderate activity of rheumatoid arthritis (RA) and forty healthy individuals as control group were enrolled in this study, age (25-45) years. Disease activity was assessed in patients by erythrocyte sedimentation rate (ESR),C-reactive protein (CRP) and rheumatoid factor(RF) .Also lipid profile(cholesterol TC, triglyceride TG, low density lipoprotein LDL-C, very low density lipoprotein VLDL and high density lipoprotein HDL-C), AIP, and IL-33 were determined in all subjects. The results revealed a significant increase in ESR,CRP and RF , TG, VLDL,AIP and IL-33,while is a significant decrease in HDL concentration in patients gr
... Show MoreThe study aims to identify the level of modesty and self-assertiveness among Tikrit university’s students in regard with students’ gender and major (scientific, human studies), and to identify the correlation between modesty trait and self-assertiveness of students. To this end, the researcher has designed a scale to measure modesty that consisted of four-domains (decency, avoiding of unattractive, pang of conscience, and apprehension). Moreover, the researcher adopted a scale of self-assertiveness that designed by (shawki, 1998). The sample included (600) student on first-stage at the university of Tikrit. The results revealed that students have a high level of modesty and self-assertiveness; there is a correlation between modesty t
... Show MoreRecently, there has been a major trend towards environmental issues and concern for the green product because traditional products cause serious environmental impacts such as reduced resources, global warming, energy consumption, emissions and other environmental damage. Under these developments, economic units are looking for cost-effective technologies that reduce the cost of a green product that has four main dimensions: reducing energy, reducing resource consumption, preventing pollution, and using renewable energy while not compromising quality and satisfying customers in order to enhance competitive advantage.
This research will address one of the most important cost-effective green technologies, Gr
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This paper demonstrates the design of an algorithm to represent the design stages of fixturing system that serve in increasing the flexibility and automation of fixturing system planning for uniform polyhedral part. This system requires building a manufacturing feature recognition algorithm to present or describe inputs such as (configuration of workpiece) and built database system to represents (production plan and fixturing system exiting) to this algorithm. Also knowledge – base system was building or developed to find the best fixturing analysis (workpiece setup, constraints of workpiece and arrangement the contact on this workpiece) to workpiece.
The research aims to evaluate the suppliers at Diyala general electric industries company conducted in an environment of uncertainty and fuzzy where there is no particular system followed by the company, and also aims to use the problem of traveling salesman problem in the process of transporting raw materials from suppliers to the company in a fuzzy environment. Therefore, a system based on mathematical methods and quantity was developed to evaluate the suppliers. Fuzzy inference system (FIS) and fuzzy set theory were used to solve this problem through (Matlab) and the problem of the traveling salesman in two stages was also solved by the first stage of eliminating the fuzzing of the environment using the rank function method, w
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The research discusses the issue of attribution to the verb, because the Arab scholars are unanimous in preventing attribution of the verb, because it is always informed of it, and does not inform about it, but this consensus violates the linguistic use. The research discusses this matter.
Facing the Iraqi economy, a number of economic challenges that threaten the future of Iraq and the security of economic, political and social, such as poverty, unemployment, inflation and the dilapidated infrastructure and rising production costs and administrative and financial corruption, environmental pollution, water problems and the deterioration of agricultural and industrial production, etc., and over the seriousness of these challenges, they are intertwined and overlapping and growing worse, without the corresponding adoption of state strategies that will develop appropriate solutions and appropriate to resolve those challenges because of concern the subject of security and terrorism, which requires the development of an
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Objectives: Umbilical cord blood can be taken at birth and largely gives indication of fetal and maternal conditions. The aim of the study was to investigate the relation between sex hormones in cord blood and birth weight of newborns and pregnancy complications. Methods: Fifty cord blood samples were collected from newborns at labor room of Baghdad Teaching Hospital between May and October 2018. Blood was withdrawn from their mothers for lead analysis. Five milliliters (ml) of cord blood was taken, 3 ml was used for testosterone and estradiol analysis (using enzyme-linked immunosorbent assay) and 2 ml for lead measurement by lead care analyzer. Newborns weight and head circumference were measured. Delivered women were divided into four gro
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This study includes Estimating scale parameter, location parameter and reliability function for Extreme Value (EXV) distribution by two methods, namely: -
- Maximum Likelihood Method (MLE).
- Probability Weighted Moments Method (PWM).
Used simulations to generate the required samples to estimate the parameters and reliability function of different sizes(n=10,25,50,100) , and give real values for the parameters are and , replicate the simulation experiments (RP=1000)
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