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.
Self-Assertion is the individual ability to express any emotion well, except the anxiety. The decrease of the individuals asserting behavior makes them face many difficulties that prevent their social adjustment. Moreover it reflexes many negative behavioral and physical cases. The individual, who fails to express his or her negative feelings in required situations, feels with dissatisfaction, loneliness, depression, anxiety, social anxiety, conflict, and psychological disorder.
Accordingly, the importance of this study is represented in studying the self-assertion and studying the university students who reflect the strength of society.
The following are the two aims of the study:
1. Construct an asserting behavior scale.
2.
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Exposure to cryogenic liquids can significantly impact the petrophysical properties of rock, affecting its density, porosity, permeability, and elastic properties. These effects can have important implications for various applications, including oil and gas production and carbon sequestration. Cryogenic liquid fracturing is a promising alternative to traditional hydraulic fracturing for exploiting unconventional oil and gas resources and geothermal energy. This technology offers several advantages over traditional hydraulic fracturing, including reduced water consumption, reduced formation damage, and a reduced risk of flow-back fluid contamination. In this study, an updated review of recent studies demonstrates how the
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Iron slag is a byproduct generated in huge quantities from recycled remnants of iron and steel factories; therefore, the possibility of using this waste in the removal of benzaldehyde from contaminated water offers an excellent topic in sustainability field. Results reveal that the removal efficiency was equal to 85% for the interaction of slag and water contaminated with benzaldehyde at the best operational conditions of 0.3 g/100 mL, 6, 180 min, and 250 rpm for the sorbent dosage, initial pH, agitation time, and speed, respectively with 300 mg/L initial concentration. The maximum uptake capacity of iron slag was 118.25 mg/g which was calculated by the Langmuir model. Physical sorption may be the major mechanism for the removal of
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Background: Feeding is a complicated process that involves the coordination of cardiovascular, respiratory, gastrointestinal (GI), and oropharyngeal mechanisms, with support from the musculoskeletal and craniofacial systems. The practice of feeding could be correlated with eruption stage and nutritional status in infants. Aim of the study: This study aimed to assess the relation of feeding patterns to a selected oral variable (stage of the eruption of primary teeth) and growth parameters among clinically healthy infants. Subjects and Methods: A cross-sectional comparative study on a sample of (300) infants aged between 6 and 18 months was performed in Karbala City, Iraq. The feeding pattern was investigated using an information sheet ans
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The aim of this research is to investigation the optimization of the machining parameters (spindle speed, feed rate, depth of cut, diameter of cutter and number of flutes of cutter) of surface roughness for free-form surface of composite material (Aluminum 6061 reinforced boron carbide) by using HSS uncoated flat end mill cutters which are rare use of the free-form surface. Side milling (profile) is the method used in this study by CNC vertical milling machine. The purpose of using ANFIS to obtain the better prediction of surface roughness values and decreased of the error prediction value and get optimum machining parameters by using Taguchi method for the best surface roughness at spindle speed 4500 r.p.m, 920mm/rev feed rate, 0.6mm de
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Background/Aim: The timing of a tooth's eruption can be affected by a variety of factors. The nutritional status has an impact on the development of a child's body. The purpose of the study was to analyse the number of children aged 6 to 9 in an Iraqi Arab population who had erupted permanent first molars and to examine how nutritional status affected the timing and level of emergence. Methods: A total of 330 boys and girls, in first grade elementary school, made up the sample. First molars that had erupted were noted, along with the level of the eruption. Each child's nutritional status was evaluated by recording their height and weight and body mass index (BMI) value was compared to the 2007 WHO reference. Results: Girls had highe
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The study aimed to measure the phsycological tolerance and self-efficacy among the students of Baghdad university and knon the significant differences in psychological tolerance and self-efficacy according to the variables (Gender-Specialization)and the interaction between themas well as the study aimed to identify the strength and direction of the relationship between psychological tolerance and self-efficacy of the study sampleincluded asample of the current study(370) students from grades four ,the researcher used the measure of psychological tolerance and self-efficacy prepared by the researcher ,and the results showed that college students Generally have adegree of psychological tolerance and that there are statistically sig
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The research aims to identify the logical intelligence of distinguished students and to identify the extent of the contribution of the fields of logical intelligence to the sensitivity of students' sensory processing in distinguished schools. The research sample consisted of (400) male and female students selected by the stratified random method with the proportional method. The scale that was prepared according to the theoretical framework and the adopted theory was applied after being subject to the psychometric properties of validity and reliability, Logical thinking (observation, interpretation, mathematical and arithmetic operations) contributed to sensory processing. The results showed that disting
... Show MoreIn real conditions of structures, foundations like retaining walls, industrial machines and platforms in offshore areas are commonly subjected to eccentrically inclined loads. This type of loading significantly affects the overall stability of shallow foundations due to exposing the foundation into two components of loads (horizontal and vertical) and consequently reduces the bearing capacity.
Based on a numerical analysis performed using finite element software (Plaxis 3D Foundation), the behavior of model strip foundation rested on dry sand under the effect of eccentric inclined loads with different embedment ratios (D/B) ranging from (0-1) has been explored. The results display that, the bearing capacity of st
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