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.
This study investigates the treatment of used lubricating oils from AL-Mussaib Gas Power Station Company-Iraq, which was treated with different extractive solvents (heptane and 2-propanol). The performance activity of these solvents in the extraction process was examined and evaluated experimentally. Operating parameters were solvent to oil ratios of (1:2, 1:4, 1:6, and 1:8), mixing time (20, 35, 50, and 65 min), temperatures (30, 40, 50, and 60 ºC), and mixing speed (500 rpm). These parameters were studied and analyzed. The quality is determined by the measuring and assessment of important characteristics specially viscosity, viscosity index, specific gravity, pour point, flash point, and ash content. The results confirm that the
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Carbon Nanopowder was fabricated by arc discharge technique at deposition pressure of 10-5 mbar Argon gas on glass substrates. The prepared carbon nano- powder was collected from chamber and purified with nitric acid at 323K .The morphology and crystalline structure of the prepared powder was examined by X-Ray Diffraction (XRD), Atomic Force Microscope (AFM), and Scanning Electron Microscope (SEM). XRD spectrums showed that the powder exhibits amorphous structure and after purification, the powder showed hexagonal structure with a preferential orientation along(002) direction ,where AFM and SEM gave very compatible estimation on the grain size and shape of the nanopowder.
Abstract. Shock chlorination is a well-known practice in swimming pools and domestic wells. One of the limitations for using this technique in drinking water purification facilities is the difficulty of quickly removing high chlorine concentrations in water distribution systems or production facilities. In order to use this method in the drinking water industry a shock de-chlorination method should be introduced for producing microorganism and biocide free water. De-chlorination using natural stagnant aeration (leaving the water to lose the chlorine naturally) is the safest known method if compared with chemical and charcoaling methods. Unfortunately, stagnant aeration is a slow process. Therefore, developing a process for accelerat
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Abstract. The main technique for removing bacteria from water for various applications is chemical disinfection. However, this method has many disadvantages such as producing disinfectant by-products (DBPs), biofilm formation and either rendering the water unpotable (at high residual disinfection) or leaving a potential for lethal diseases such as Cholera (if the residual disinfection is too low). Recently, a process was developed for continuous removal of bacteria from water using the principle of froth flotation through compressed air only without any chemicals (Hassan, 2015). This work examines the extent to which chemical free froth flotation can purify drinking water. The experiments were carried out using two flotation columns
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In this research, a mathematical model of tumor treatment by radiotherapy is studied and a new modification for the model is proposed as well as introducing the check for the suggested modification. Also the stability of the modified model is analyzed in the last section.
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background: human epidermal growth factor receptor-2 (her2/neu) is related to growth factor receptors with alkaline kinase activity and it is regarded as important prognostic and therapeutic factor that can depended on in breast cancer therapy. HER2/neu expression by immunohistochemistry (IHC) is submitted to a great in terob server inconsistency. Subsequently additional confirmatory tests for assessment of gene alterations and amplification status are needed for patients with early or metastatic breast cancer. In situ hybridization techniques and specifically Chromogenic in situ hybridization (CISH) was arise as a practical, cost-effective, and alternative to fluorescent in situ hybridization in testing for gene alterationAims of the study
... Show MoreThe logistic regression model is an important statistical model showing the relationship between the binary variable and the explanatory variables. The large number of explanations that are usually used to illustrate the response led to the emergence of the problem of linear multiplicity between the explanatory variables that make estimating the parameters of the model not accurate.
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A nano manganese dioxide (MnO2) was electrodeposited galvanostatically onto a carbon fiber (CF) surface using the simple method of anodic electrodeposition. The composite electrode was characterized by field emission scanning electron microscopy (FESEM), and X-ray diffraction (XRD). Very few studies investigated the efficiency of this electrode for heavy metals removal, especially chromium. The electrosorption properties of the nano MnO2/CF electrode were examined by removing Cr(VI) ions from aqueous solutions. NaCl concentration, pH, and cell voltage were studied and optimized using the Box-Behnken design (BDD) to investigate their effects and interactions on the electrosorption process. The results showed that the
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Single Walled Carbon nanotubes (SWCNTs), as nano-needle structures, are good candidates as nanocarrier delivery systems that carry drug to the site of action. They are good due to their unique pharmaceutical properties. Teniposide is an anticancer drug, which is widely used, but it has a problem of low solubility. In this study, to improve the properties of carbon nanotubes, pre-functionalization of carbon nanotubes via carboxylation with strong acids has been performed and then functionalized through attaching them to the polymer and copolymer. Concurrently, a proper polymer-copolymer combination has been selected by the UV-Visible spectrometer at 880nm. It is selected based on the qualitative dispersibility analysis, the visual observa
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The research dealt with two variables first in the field of human resources represented by the empowerment of workers and second in operations through improved process in the framework of standards Quality Award European containing nine basic criteria (Leadership, Strategy, partnerships and resources, the results of the individuals, the results of the customer, the results of the community), including human resources and operations has been selected and the Ministry of Industry and Minerals as a community to search , which covered most of the industrial sectors of Iraq through the selection of a single company of every industrial sector and thus became the research sample (6 ) industrial companies in addition to the C
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