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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Background and Objectives: Wound healing is a complex process with overlapping phases haemostasis, inflammation, proliferation and maturation/matrix remodeling. Each phase of wound healing requires different management strategies, and inappropriate treatment can delay wound healing. The aim of the present study was to evaluate the efficacy of topical application of calmodulin as a significant augmentation of the granulation tissue production process of wound healing and to express of genes CaMKK2, MaP2K6 and CXCR4 at site of wound defect, that have versatile effects on the body and they belong to Ca/camodulin related genes. Material and Methods: In this study thirty albino male rats, weighting (300-400) gram, aged (6-8) months, wil
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Abstract : This research is concerned with studying the best type and method of irrigation as well as the best cultivated area to reduce the cost of producing dunums of wheat crop in Iraq , and was based on data taken from the Ministry of Planning / Central Statistical Organization About cost of wheat crop production for (12) Iraqi governorates except Kurdistan, Nineveh, Salah al-Din, Anbar) and the sample size (554) according to the cost survey carried out by the Ministry of Planning / Central Statistical Organization for 2017, The results of the research showed that there are significant statistical differences between production costs when using t
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In this paper, several conditions are put in order to compose the sequence of partial sums , and of the fractional operators of analytic univalent functions , and of bounded turning which are bounded turning too.
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The current research aims to identify the level of extension of the sense of self and the cognitive style (complexity - simplification) among university students, as well as the significance of the difference according to gender (males - females), as well as the correlation between the two variables, and in order to verify this, the researcher has constructed The measure of the extension of the sense of self based on the theory of Alport 1961, as the number of its final paragraphs reached (28) paragraphs, and the cognitive style scale (complexity - simplification) prepared by (Abdullah 2017) was adopted, as the scale consisted of (32) paragraphs in its final form. To verify their psychometric properties, and the two tools were applied to
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Background: The figure for the clinical application of computed tomography have been increased significantly in oral and maxillofacial field that supply the dentists with sufficient data enables them to play a main role in screening osteoporosis, therefore Hounsfield units of mandibular computed tomography view used as a main indicator to predict general skeleton osteoporosis and fracture risk factor. Material and Methods: Thirty subjects (7 males &23 females) with a mean age of (60.1) years underwent computed tomographic scanning for different diagnostic assessment in head and neck region. The mandibular bone quality of them were determined through Hounsfield units of CT scan images and were correlated with the bone mineral density v
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The analysis of Least Squares: LS is often unsuccessful in the case of outliers in the studied phenomena. OLS will lose their properties and then lose the property of Beast Linear Unbiased Estimator (BLUE), because of the Outliers have a bad effect on the phenomenon. To address this problem, new statistical methods have been developed so that they are not easily affected by outliers. These methods are characterized by robustness or (resistance). The Least Trimmed Squares: LTS method was therefore a good alternative to achieving more feasible results and optimization. However, it is possible to assume weights that take into consideration the location of the outliers in the data and det
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