Catalytic removal of the S-content from thiophene is a central step in efforts aiming to reduce the environmental burdens of transportation fuels. In this contribution, we investigate the hydrodesulfurization (HDS) mechanisms of thiophene (C4H4S) over γ-Mo2N catalyst by means of density functional theory (DFT) calculations. The thiophene molecule preferentially adsorbs in a flat mode over 3-fold fcc nitrogen hollow sites. The HDS mechanism may potentially proceed either unimolecularly (direct desulfurization) or via H-assisted reactions (hydrogenation). Due to a sizable activation barrier required for the first Csingle bondS bond scission of 54.6 kcal/mol, we predict that the direct desulfurization to contribute rather very insignificantly in the HDS mechanism. Transfer of adsorbed hydrogen atoms on the γ-Mo2N surface to the thiophene ring substantially reduces activation barrier required in the Csingle bondS bond scission to only 24.1 kcal/mol in a process that affords an adsorbed C4H6* species and an S atom. Further hydrogenation of the unsaturated C4H6* produces 2-butene. Kinetics and thermodynamics attributes dictate the occurrence of partial rather than full hydrogenation of C4H6*. Calculated rate constants for all individual steps could be utilized to construct a robust kinetic model for the overall HDS process. Estimated conversion values of thiophene predict 50–70% consumption of thiophene at 700 K and low values of gas hourly space velocities. Reaction routes and kinetic parameters provided herein are useful to design stand-alone γ-Mo2N-based catalysts for applications entailing partial hydrogenation and hydrodesulfurization of severely contaminated S-fuels.
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Orthogonal polynomials and their moments have significant role in image processing and computer vision field. One of the polynomials is discrete Hahn polynomials (DHaPs), which are used for compression, and feature extraction. However, when the moment order becomes high, they suffer from numerical instability. This paper proposes a fast approach for computing the high orders DHaPs. This work takes advantage of the multithread for the calculation of Hahn polynomials coefficients. To take advantage of the available processing capabilities, independent calculations are divided among threads. The research provides a distribution method to achieve a more balanced processing burden among the threads. The proposed methods are tested for va
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The aim of this paper is to determine the effect of nostalgia marketing on consumers’ purchase intention and demographic factors. Nostalgia marketing is one of the marketing ideas that some organizations use it to attract customers by evoking memories or heritage in their minds. This method would affect the emotions and feelings of people, which may raise their desire to buy. The questionnaire was used as a tool for data collection, and it was distributed to a random sample of 512 individuals. A sample is a group of individuals who have seen small sculptures displayed in shops inside Babylon Mall in Baghdad. The small sculptures show the life of Baghdadis in the fifties and sixties of the last century. Statistical software was used for
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The electric submersible pump, also known as ESP, is a highly effective artificial lift method widely used in the oil industry due to its ability to deliver higher production rates compared to other artificial lift methods. In principle, ESP is a multistage centrifugal pump that converts kinetic energy into dynamic hydraulic pressure necessary to lift fluids at a higher rate with lower bottomhole pressure, especially in oil wells under certain bottomhole condition fluid, and reservoir characteristics. However, several factors and challenges can complicate the completion and optimum development of ESP deployed wells, which need to be addressed to optimize its performance by maximizing efficiency and minimizing costs and uncertainties. To
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Organofluorines, as a pollutant, belongs to a group of substances which are very difficult to neutralize. They are part of many products of everyday use and for this reason they pollute the environment in large quantities. Perfluorinated carboxylic acids are entered into the list of the “Stockholm Convention on Persistent Organic Pollutants” in order to minimize the load on the environment by significantly reducing their use, up to their complete rejection. The DD4 strain was isolated from the soil by the enrichment method and identified using 16S rRNA method as Pseudomonas plecoglossicida. It is able to metabolize perfluorooctanoic acid (PFOA) as the only carbon source in Raymond nutrient medium with a concentration of 1000
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