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 aimed to build a suggested conception for employing gamification in teaching the general education curricula. Using the analytical method of the previous analytical studies in Teaching, which agreed with the determinants of the analysis of 20 studies from 2014 to 2019, they come on order: points, badges, leaderboards, and then levels. The four most commonly used theories are the theory of self-determination, flow theory, the theory of planned behavior and social theory. In addition, the researcher identified the most commonly used models in gamification, respectively: the ARCS model and the user-based design model. Based on the results of the analysis and using the descriptive approach, the researcher presented a practical perc
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Abstract: The aim of the current research is to identify (the relationship between deep understanding skills and mathematical modeling among fifth grade students) the research sample consisted of (411) male and female students of the fifth grade of biology distributed over the General Directorates of Education in Baghdad / Al-Rusafa / 2 / and Al-Karkh / 1 /, and two research tools were built: 1- A test of deep understanding skills, consisting of (20) test items and a scale for two skills. 2- The second test consists of (24) test items distributed among (18) essay items and (6) objective items. The psychometric properties of validity, stability, discriminatory strength, and effectiveness of alternatives were verified for the two tests fo
... Show MoreThis article proposes a new strategy based on a hybrid method that combines the gravitational search algorithm (GSA) with the bat algorithm (BAT) to solve a single-objective optimization problem. It first runs GSA, followed by BAT as the second step. The proposed approach relies on a parameter between 0 and 1 to address the problem of falling into local research because the lack of a local search mechanism increases intensity search, whereas diversity remains high and easily falls into the local optimum. The improvement is equivalent to the speed of the original BAT. Access speed is increased for the best solution. All solutions in the population are updated before the end of the operation of the proposed algorithm. The diversification f
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The work reported in this study focusing on the abrasive wear behavior for three types of pipes used in oil industries (Carbone steel, Alloy steel and Stainless steel) using a wear apparatus for dry and wet tests, manufactured according to ASTM G65. Silica sand with
hardness (1000-1100) HV was used as abrasive material. The abrasive wear of these pipes has been measured experimentally by measuring the wear rate for each case under different sliding speeds, applied loads, and sand conditions (dry or wet). All tests have been conducted using sand of particle size (200-425) µm, ambient temperature of 34.5 °C and humidity 22% (Lab conditions).
The results show that the material loss due to abrasive wear increased monotonically with
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The research aimed: 1. Definition of family climate for the university students. 2. Definition of statistical significance of differences in family climate variable depending on the sex (males - females) and specialization (Scientific - humanity). 3. Definition of academic adjustment for university students. 4. Definition of correlation between climate and academic adjustment. The research sample formed of (300) male and female students by (150) male of scientific and humanitarian specialization and (150) female of scientific and humanitarian specialization randomly selected from the research community. To achieve the objectives of the research the researcher prepared a tool to measure family climate. And adopted the measure (Azzam 2010)
... Show MoreThis paper introduces a non-conventional approach with multi-dimensional random sampling to solve a cocaine abuse model with statistical probability. The mean Latin hypercube finite difference (MLHFD) method is proposed for the first time via hybrid integration of the classical numerical finite difference (FD) formula with Latin hypercube sampling (LHS) technique to create a random distribution for the model parameters which are dependent on time t . The LHS technique gives advantage to MLHFD method to produce fast variation of the parameters’ values via number of multidimensional simulations (100, 1000 and 5000). The generated Latin hypercube sample which is random or non-deterministic in nature is further integrated with the FD method t
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Background: The American Joint committee on Cancer in their 8th edition staging manual regarded perineural invasion as one of the most important prognostic factors for Lip and Oral Cavity Squamous Cell Carcinoma, it also incorporated tumor depth of invasion in defining tumor size category in the new staging system. This study was conducted to evaluate the frequency of perineural invasion in oral squamous cell carcinoma and the effect of approaching tumor depth in this process. Materials and Methods: fifty-four formalin fixed paraffin embedded tissue blocks of radical resections of Oral Squamous Cell Carcinoma were cut and stained with Hematoxylin and Eosin stain, then evaluated for perineural invasion, with estimation of tumor depth of i
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Toni Morrison (1931-), the first African-American winner of Noble Prize in literature (1993) and the winner of the 1988 Pulitzer Prize for fiction, regards herself as the historian of African-American people. She does not think of her writings as literature but as a sacred book dedicated to explore the interior lives of blacks. She creates history by disregarding European standards and the white man's view of African- Americans. She adopts her people's point of view, invests their heritage, voices their pains and uses their vernacular. She even writes to a black audience. She establishes the black novel by depicting the blackness of American literature. In choos
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The research seeks to identify the correlation relationship between strategic intelligence and fifth preparatory students’ achievement in mathematics. To achieve this objective, stratified random sampling were used based on participants’ gender and the branch of study. The sample consisted of (200) male and female fifth preparatory students for both (literary and scientific branch) who were displaced to Arbil city in Iraq for the academic year 2016-2017. As for research tool, the researcher administered strategic intelligence test to the study sample in the second semester which was designed by Ibrahim (2017), it includes (30) items divided into five domains (predictability, organized thinking, future view, motivation, and pa
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