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: Failure of resin bases were a major disadvantage recorded in the constructed dentures. Reinforcements of the repair joint with nano fillers represent an attempt to enhance the strength and durability. The purpose of the research was to estimate the influence of nano fillers reinforcement with (ZrO2 and Al2O3) on impact and transverse strength of denture bases repaired with either cold or hot processing acrylic resin. Materials and methods: A hundred and forty (140) samples were processed with hot cured resin and organized in subgroups depending on the repair materials and condition (without repair (control), repair with hot cure, cold cure, hot and cold cure reinforced with either (5% Zr2O or 0.5% Al2O3). The samples in these
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In this study, the effect of ceramic coating on the performance and gases emission on diesel engine was investigated. A four-stroke, direct injected, single cylinder, diesel engine was tested at constant speed and at different load conditions without coating. Then, the inlet and exhaust valves faces were coated by about 500µm with ceramic materials. Ceramic layers were made of YttriaStabilized Zirconia (YSZ), and NiCrAl as a bond coat. The coating technique adapted in this work is the flame spray method. The engine with valves ceramiccoated research was tested for the same operation conditions of the engine (without coating). The results indicate a reduction in both fuel consumption by about 7.6% and particulate emissions by about (13
... Show MoreAn investigation was conducted to suggest relations for estimating yield and properties of the improved light lubricating oil fraction produced from furfural extraction process by using specified regression.
Mass transfer in mixer-settler has been studied. Mass transfer coefficient of continuous phase, mass transfer coefficient of dispersed phase and the overall mass transfer coefficient extraction of light lubes oil distillate fraction by furfural are calculated in addition to all physical properties of individual components and the extraction mixtures.
The effect of extraction variables were studied such as extraction temperature which ranges from 70 to 110°C and solvent to oil ratio which ranges from 1:1 to 4:1 (wt/wt
... Show Morebeen taken at room temperature down to liquid nitrogen temperature (77K). Polar and nonpolar solvents have been used to study the solvent effect on the absorption and fluorescence spectra of solute molecules. Some of the spectroscopic parameters have been determined as functions of solvent polarity and temperature. The results indicate that the band width FWHM increases with increasing the solvent polarity and temperature, while the peak emission cross section decreases with increasing of solvent polarity and decreases with increasing the temperatures. Clear vibrational structure spectra of benzoanthracene molecules have been observed in Nonane and Hexane solvents at 77K.
In this article, Pb2Ba1.7Sr0.3Ca2Cu3O10+δ superconductor material was synthesized using conventional solid-state reaction method. X-ray diffraction (XRD) analysis demonstrated one dominant phase 2223 and some impurities in the product powder. The strongest peaks in the XRD pattern were successfully indexed assuming a pseudo-tetragonal cell with lattice constants of a = 3.732, b = 3.733 and c = 14.75 Å for a Pb-Based compound. The crystallite size and lattice strain between the layers of the studied compound were estimated using several methods, namely the Scherrer, Williamson-Hall (W.H), sizestrain plot (SSP) and Halder Wagner (H.W) approach. The values of crystallite size, calculated by Scherrer, W.H, SSP and H.W methods, were 89.454077
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This study aims to estimate the accuracy of digital elevation models (DEM) which are created with exploitation of open source Google Earth data and comparing with the widely available DEM datasets, Shuttle Radar Topography Mission (SRTM), version 3, and Advanced Spaceborne Thermal Emission and Reflection Radiometer Global Digital Elevation Model (ASTER GDEM), version 2. The GPS technique is used in this study to produce digital elevation raster with a high level of accuracy, as reference raster, compared to the DEM datasets. Baghdad University, Al Jadriya campus, is selected as a study area. Besides, 151 reference points were created within the study area to evaluate the results based on the values of RMS.Furthermore, th
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Zanthoxylum L. 1753 belongs to the family Rutaceae. The plant, with its forest green color and with its distinctive fragrance attracted the attention of the study, specially it was an exotic to the environment of Iraq. Zanthoxylum is an exotic plant produced to Iraq and planted in gardens as an ever-green aromatic plant named (BUKHUR HINDI), as it is known among sellers and farmers in Iraq, because of the aromatic smell that emanated from the leaves and resembles Indian incense. The plant adapted to environmental conditions and succeeded in growing and blooming. It was examined and diagnosed for the first time in Iraq as Zanthoxylum beechyanum K. Koch. (Chinese pepper tree). Morphological characteristics and anatomical characteristi
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Objective: to assess the predictive value of Doppler imaging of the uterine artery in the identification of early intrauterine abnormal pregnancy as compared to a normal intrauterine pregnancy.
Subjects and methods: one hundred and twenty pregnant ladies, at their 6-12 weeks of gestation, with a singleton pregnancy were included in this population-based case-control study. Thirty women with a missed miscarriage, 30 with hydatidiform mole, 30 with a blighted ovum, and 30 as a control group, without risk factors, underwent Doppler interrogation of the uterine arteries. Resistive index (RI), pulsatility index (PI), and the systolic/diastolic ratio (S/D) were measured for both sides. The t-test, or ANOVA test when a
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The research deals with a very important topic, which is social security viewed in the context of criminal protection for state security and the challenges it faces after a decisive change in the methods of war. The research also presents a different division of the generations of wars. We limit ourselves to four of them based on the change in the strategic war objectives and not just the means of committing them. This is because these means are not suitable for describing the real changes in the patterns of wars and the goals that it seeks to achieve. The research stresses the importance of putting the concept of state security in its correct framework, which is part of social security, so that the interest of the political system and the
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