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 aim of this research is to adopt a close range photogrammetric approach to evaluate the pavement surface condition, and compare the results with visual measurements. This research is carried out on the road of Baghdad University campus in AL-Jaderiyiah for evaluating the scaling, surface texture for Portland cement concrete and rutting, surface texture for asphalt concrete pavement. Eighty five stereo images of pavement distresses were captured perpendicular to the surface using a DSLR camera. Photogrammetric process was carried out by using ERDAS IMAGINE V.8.4. The results were modeled by using a relationship between the photogrammetric and visual techniques and selected the highest coefficient of determinatio
... Show MoreThe rotor dynamics generally deals with vibration of rotating structures. For designing rotors of a high speeds, basically its important to take into account the rotor dynamics characteristics. The modeling features for rotor and bearings support flexibility are described in this paper, by taking these characteristics of rotor dynamics features into standard Finite Element Approach (FEA) model. Transient and harmonic analysis procedures have been found by ANSYS, the idea has been presented to deal with critical speed calculation. This papers shows how elements BEAM188 and COMBI214 are used to represent the shaft and bearings, the dynamic stiffness and damping coefficients of journal bearings as a matrices have been found
... Show MoreSome responses to ancient grammarians
And contemporary researchers
In monograms
The phytoremediation technique has become very efficient for treating soil contaminated with heavy metals. In this study, a pot experiment was conducted where the Dodonaea plant (known as hops) was grown, and soil previously contaminated with metals (Zn, Ni, Cd) was added at concentrations 100, 50, 0 mg·kg-1 for Ni and Zn, and at concentrations of 0, 5, 10 mg·kg-1 for cadmium. Irrigation was done within the limits of the field capacity of the soil. Cadmium, nickel and zinc was estimated in the soil to find out the capacity of plants to the absorption of heavy and contaminated metals by using bioconcentration factors (BCFs), bioaccumulation coefficient (BAC) and translocation factor (TF). Additionally, BCF values of both Ni and Zn were l
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(2)
The research's purpose is to highlight the role that the Approach of the strategic decision play in universities' governorships, assuming that the universities' governorship are definite result that can be reached by modern universities through their active strategic decisions that they take based on the correct way of thinking and the appropriate entrance that achieve the strategic goal of these decisions. The current research depended on two curriculums necessitated by the research requirement which are the analytical description curriculum and compare curriculum, the field research was done in the (Baghdad and Al-Mustansiriya) universities, the samples that were selected were the president, assistants and members of the board'
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In this work , we applied the nuclear shell model by using Modified Surface Delta Interaction ( MSDI ) to study the nuclear structure for Ti42-44 nuclei from the calculation of the energy level values and its total angular momentum . After comperation with the experiment values which found to be rather in good agreement and determined the total angular momentum values of energy levels which are not assigned experimently , as soon as , we certify some values that were not certained experimently .
Rutting in asphalt mixtures is a very common type of distress. It occurs due to the heavy load applied and slow movement of traffic. Rutting needs to be predicted to avoid major deformation to the pavement. A simple linear viscous method is used in this paper to predict the rutting in asphalt mixtures by using a multi-layer linear computer programme (BISAR). The material properties were derived from the Repeated Load Axial Test (RLAT) and represented by a strain-dependent axial viscosity. The axial viscosity was used in an incremental multi-layer linear viscous analysis to calculate the deformation rate during each increment, and therefore the overall development of rutting. The method has been applied for six mixtures and at different tem
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(13)
Environmental education is considered as process of getting Humans in communication with this environment and all its various resources. such process requires acquiring knowledge about the environment that com help humans understand their correlative relations with the environmental elements on one hand and among the environmental elements themselves on the other . Besides, such a process requires developing human skills that help them participate in developing environmental circumstances. Therefore environmental education is responsible for perspective and cultural development that governs human behavior. Regarding their environment and stimulating tendencies and interests towards the environment , let alone helping humans acquire the c
... Show MoreThe aim of this research is to adopt a close range photogrammetric approach to evaluate the pavement surface condition, and compare the results with visual measurements. This research is carried out on the road of Baghdad University campus in AL-Jaderiyiah for evaluating the scaling, surface texture for Portland cement concrete and rutting, surface texture for asphalt concrete pavement. Eighty five stereo images of pavement distresses were captured perpendicular to the surface using a DSLR camera. Photogrammetric process was carried out by using ERDAS IMAGINE V.8.4. The results were modeled by using a relationship between the photogrammetric and visual techniques and selected the highest coefficient of determination (R2). The first techniqu
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