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.
Free cement refractory concrete is a type of refractory concrete with replacing alumina cement by bonding materials such as white kaolin, red kaolin and fumed silica. The free cement refractory concrete used in many applications like Petrochemicals, iron furnaces and cement production industries. The research clarifies the effect of steel fibers with two types crimped steel fibers and hooked steel
fibers with percentages 0.5%, 1% and 1.5% by volume from weight of bauxite aggregates. The additions of steel fibers with two types gave good properties in high temperatures where the specimens keep the dimension without failure and the properties made the best. the percentage of increasing for thermal conductivity was 44% for 1.5% crimped
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Geotechnical engineers have always been concerned with the stabilization of slopes. For this purpose,
various methods such as retaining walls, piles, and geosynthetics may be used to increase the safety factor of slopes prone to failure. The application of stone columns may also be another potential alternative for slope stabilization. Such columns have normally been used for cohesive soil improvement. Most slope analysis and design is based on deterministic approach i.e a set of single valued design parameter are adopted and a set of single valued factor of safety (FOS) is determined. Usually the FOS is selected in view of the understanding and knowledge of the material parameters, the problem geometry, the method of analysis and the
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The possible effect of the collective motion in heavy nuclei has been investigated in the framework of Nilson model. This effect has been searched realistically by calculating the level density, which plays a significant role in the description of the reaction cross sections in the statistical nuclear theory. The nuclear level density parameter for some deformed radioisotopes of (even- even) target nuclei (Dy, W and Os) is calculated, by taking into consideration the collective motion for excitation modes for the observed nuclear spectra near the neutron binding energy. The method employed in the present work assumes equidistant spacing of the collective coupled state bands of the considered isotopes. The present calculated results for f
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Zinc Oxide is an indispensable substance in the field of dental treatment. It is used daily and intensively in all governmental and private dental clinics, leading to the disposal of very high concentrations of zinc with waste and eventually in landfill sites as a final destination for solid waste removal. This indicates the urgent need to investigate its behavior upon disposal due to the surrounding conditions. Approximately 4195 g of mixed dental waste samples were collected from (17) healthcare centers in Baghdad Al-Karkh. The leaching behavior of ZnO powder was investigated through batch reactors using makeup dental solid waste samples. The ZnO leaching was tested with 3 conditions; acidic, alkaline, and Ionic Streng
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In this work, calculation of pressure losses in circulating system for two drilling muds is evaluated in Noor oil field. Two types of drilling muds that were used for drilling section 12 1/4" and 8 3/4" which are Salt saturated mud and Ferro Chrome Lignosulfonate-Chrome Lignite mud. These calculations are based on field data that were gathered from the drilling site of well Noor-15, which are included, rheological data, flow data and specification of drill string. Based on the obtained results, the best rheological model that fit their data is the Herschel-Bulkley model according to correlation coefficient value for their two drilling mud. Also, the difference between the calculated pressure lo
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ABSTRACT: Polypyrrole and polypyrrole / silver nanocomposites were fabricated by in-situ polymerization employing Ammonium Persulphate as an oxidizing agent. Nanocomposites were synthesized by combining polypyrrole and silver nanoparticles in various weight percentages (0.1%, 0.5%, 3%, 5% and 7% wt.). Crystallographic data were collected using X-ray diffraction. PPy particles were found to have an orthorhombic symmetry. In contrast, PPy/Ag nanocomposites were reported to have monoclinic structure. The crystallite size was determined by XRD using Scherrer equation and considered to be within 49 nm range. DC conductivity of pelletized samples was evaluated in the temperature range of 323.15k to 453.15k. The conductivity displayed an
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In this work, we are obviously interested in a general solution for the calculation of the image of a single bar in partially coherent illumination. The solution is based on the theory of Hopkins for the formation of images in optical instruments in which it was shown that for all practical cases, the illumination of the object may be considered as due to a self – luminous source placed at the exit pupil of the condenser , and the diffraction integral describing the intensity distribution in the image of a single bar – as an object with half – width (U0 = 8 ) and circular aperture geometry is viewed , which by suitable choice of the coherence parameters (S=0.25,1.0.4.0) can be fitted to the observed distribution in various types of mi
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The study aimed to investigate the effect of fungicides chlorothalonil at different concentrations ( 0.1 , 0.5 , 5 , 25 , 50 ) × 10 - 5 M on some cytogenetic parameters of human peripheral blood lymphocytes . The genotoxicity parameters were estimated by the number of chromosomal aberrations (CAs) and their types and by estimating the induced micronuclei (Mn) . Cytotoxic effect recorded by estimating the mitotic index (MI) . Results revealed that the fungicide increased the CAs in dose – response pattern with positive correlation coefficient ( r = + 0.964) , there was a significant differences among the concentrations (P<0.01) . The major CAs records chromosomal breakage at concentrations. 0.5 , 5 , 25 , and 50 , while the lowest concen
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The derivatives formed after the successive acetylation, esterification and nitration reactions to cholic, deoxycholic, and taurocholic acids were identified to be of the following general strucure: Colt, Where RI=NO3, OH, 0=, or CH3COO. R2=H, NO3, OH, 0-=, or CH3COO. R3=H, NO3,01-1, 0=, or CH3COO. R4=OH, NH(CH2)2S03Na, NH(CH2)2S03H, or OMe. By using U.V-visible and I.R spectrophotometry . The number of hydroxyl groups was determined, purity was checked from T.L.C, Most of these derivatives will find pharmaceutical application.
Compounds were prepared from In2O3 doped SnO2 with different doping ratio by mixing and sintering at 1000oC. Pulsed Laser Deposition PLD was used to deposit thin films of different doping ratio In2O3: SnO2 (0, 1, 3, 5, 7 and 9 % wt.) on glass and p-type wafer Si(111) substrates at ambient temperature under vacuum of 10-3 bar thickness of ~100nm. X-ray diffraction and atomic force microscopy were used to examine the structural type, grain size and morphology of the prepared thin films. The results show the structures of thin films was also polycrystalline, and the predominate peaks are identical with standard cards ITO. On the other side the prepared thin films declared a reduction of degree of crystallinity with the increase of doping ra
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