Chlorinated volatile organic compounds (CVOCs) are toxic chemical entities emitted invariably from stationary thermal operations when a trace of chlorine is present. Replacing the high-temperature destruction operations of these compounds with catalytic oxidation has led to the formulation of various potent metal oxides catalysts; among them are ceria-based materials. Guided by recent experimental measurements, this study theoretically investigates the initial steps operating in the interactions of ceria surface CeO2(111) with three CVOC model compounds, namely chloroethene (CE), chloroethane (CA) and chlorobenzene (CB). We find that, the CeO2(111) surface mediates fission of the carbon–chlorine bonds in the CE, CA and CB molecules via modest reaction barriers. As a result of localization of excess electrons left behind after creation of oxygen vacancies, analogous fission over an oxygen vacant surface systematically necessitates lower energy barriers. Dehydrochlorination of CE and CA molecules preferentially proceeds via a dissociative addition route; however, subsequent desorption of vinyl and ethyl moieties requires less energy than surface assisted β C–H bond breakage. The profound stability of hydrocarbon species on the surface contributes to the observed deactivation of ceria at temperatures as low as 580 K under pyrolytic conditions. Adsorption of an oxygen molecule at an oxygen vacant site initiates decomposition of the adsorbed phenyl moiety. Likewise, adsorbed surface hydroxyl groups serve as the hydrogen source in the observed conversion of CB into benzene. A plausible mechanism for the formation of 1,4-dichlorobenzene incorporates abstraction of a para hydrogen in the CB molecule by an O− surface anion followed by chlorine transfer from the surface. Plotted conversion–temperature profiles via a simplified kinetic model against corresponding experimental profiles exhibit a reasonable agreement. The results from this study could be useful in the ongoing efforts to improve ceria's catalytic capacity for destroying CVOCs.
The semiempirical (PM3) and DFT quantum mechanical methods were used to investigate the theoretical degradation of Indigo dye. The chemical reactivity of the Indigo dye was evaluated by comparing the potential energy stability of the mean bonds. Seven transition states were suggested and studied to estimate the actually starting step of the degradation reaction. The bond length and bond angle calculations indicate that the best active site in the Indigo dye molecule is at C10=C11. The most possible transition states are examined for all suggested paths of Indigo dye degradation predicated on zero-point energy and imaginary frequency. The first starting step of the reaction mechanism is proposed. The change in enthalpy, Gibbs free energ
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This paper discusses the method for determining the permeability values of Tertiary Reservoir in Ajeel field (Jeribe, dhiban, Euphrates) units and this study is very important to determine the permeability values that it is needed to detect the economic value of oil in Tertiary Formation. This study based on core data from nine wells and log data from twelve wells. The wells are AJ-1, AJ-4, AJ-6, AJ-7, AJ-10, AJ-12, AJ-13, AJ-14, AJ-15, AJ-22, AJ-25, and AJ-54, but we have chosen three wells (AJ4, AJ6, and AJ10) to study in this paper. Three methods are used for this work and this study indicates that one of the best way of obtaining permeability is the Neural network method because the values of permeability obtained be
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Warm mix asphalt (WMA) is relatively a new technology which enables the production and compaction of asphalt concrete mixtures at temperatures 15-40 °C lower than that of traditional hot mix asphalt HMA. In the present work, six asphalt concrete mixtures were produced in the mix plant (1 ton each) in six different batches. Half of these mixes were WMA and the other half were HMA. Three types of fillers (limestone dust, Portland cement and hydrated lime) were used for each type of mix. Samples were then taken from these patches and transferred to lab for performance testing which includes: Marshall characteristics, moisture susceptibility (indirect tension test), resilient modulus, permanent deformation (axial repe
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The plant Abrus precatorius, which belong to Leguminosae (Fabaceae) family and known as Crab’s eyes, Rosary pea with characteristic red and black seeds. It was used in folk medicine in India, China and East Asian countries for treatment of various diseases. The plant was extracted by '' general method of extraction'' (Harborne, 1973) using 80% aqueous ethanol as a solvent of extraction by soxhlet apparatus. Preliminary qualitative phytochemical screening were performed on the crude ethanolic extract and revealed the presence of alkaloids, flavonoids ,terpenoids and phytosterols in Iraqi Abrus precatorius plant. Three different fractions were obtained from crude extract which are fraction one (chloroform fractio
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A 2D geological model for Mauddud Formation in the Badra oil field is built using Rockworks 16 software. Mauddud Formation produces oil from limestone units; it represents the main reservoir in the Badra oil field. Six wells (BD-1, BD-2, BD-4, BD-5, P-15, and P-19) are selected to build facies and petrophysical (Porosity and Water saturation) models. Wells data are taken from the core and cutting samples and studied through the microscopic. The petrophysical data (effective porosity and water saturation) are derived from computer processes interpretation results that are calculated by using Interactive Petrophysics software. The 2D models are built to illustrate the vertical and horizontal distribution of petrophysical properties between we
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This work aims to analyze a three-dimensional discrete-time biological system, a prey-predator model with a constant harvesting amount. The stage structure lies in the predator species. This analysis is done by finding all possible equilibria and investigating their stability. In order to get an optimal harvesting strategy, we suppose that harvesting is to be a non-constant rate. Finally, numerical simulations are given to confirm the outcome of mathematical analysis.
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The reason for studying (The secret of Repentance and Confession in Christianity) goes back to the deep roots of repentance in all religions, specially the three revealed religions, and those who adhere to them. The human psych by nature is incessantly demanding sins and the wrong deeds. It is in need of repentance which God has opened for them. Almighty God is happy when his creatures repent and refrain from sinning. This is the reason for success in life and the hereafter and the principle of the happiness. It is also a condition for the good course. Therefore, man should refrain from sinning and feel regret for committing sins forever.
The movement is considered one of the important factors which attracts the receiver attention in designing artificial works in general, and especially in the advertisements, moreover the subject of the movement in the designing advertisements needs more care and study by the scholars. From this importance and from reaching to the basic streams of the research topic (the effect of the movement in the graphic design) the problem of the research has been set according to the following wonder:
- What is the designing process that establishes the movement in the commercial advertisements designs?
The researche
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