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.
The aim of this research is to study the surface alteration characteristics and surface morphology of the superhydrophobic/hydrophobic nanocomposite coatings prepared by an electrospinning method to coat various materials such as glass and metal. This is considered as a low cost method of fabrication for polymer solutions of Polystyrene (PS), Polymethylmethacrylate (PMMA) and Silicone Rubber (RTV). Si were prepared in various wt% of composition for each solutions. Contact angle measurement, surface tension, viscosity, roughness tests were calculated for all specimens. SEM showed the morphology of the surfaces after coated. PS and PMMA showed superhydrophobic properties for metal substrate, while Si showed hydroph
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A sensitive spectrophotometric method was developed for the estimation of cefdinir (CFD), a cephalosporin species. This study involves two methods, and the first method includes the preparing of azo dye by the reaction of CFD diazonium salt with 4-Tert-Butylphenol (4-TBP) and 2-Naphthol (2-NPT) in alkaline medium, which shows colored dyes measured at λmax 490 and 535 nm, respectively. Beer's law was obeyed along the concentration range of (3-100) μg.ml-1. The limits of detection were 0.246, 0.447 μg.ml-1 and molar absorptivities were 0.6129×104, 0.3361×104 L.mol-1cm-1 for (CFD-4-TBP) and (CFD-2-NPT), respectively. The second method includes preconcentration for cefdinir dyes by using cloud point extraction in the presence of Triton
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The inverse problem is important method in the design of electrostatic lenses which is used in this work, with new technique by suggesting an axial electrostatic potential distribution using polynomial functions of the third order. The paraxial-ray equation is solved to obtain the trajectory of particles that satisfy the suggested potential function.In this work design of immersion electrostatic lens operated under zero magnification condition. The electrode shape of sthe electrostatic lens was the dermined from the solution of laplace equation and plotted in two deimensions . The results showed low values of spherical and chromatic aberrations , which are considered as good criteria for good desigh.
Discrete Raman amplifier have many attractive aspects over rare-earth doped fiber amplifier such as (EDFA) including arbitrary gain band, better adjustability of gain shape, and better linearity. This paper shows that discrete Raman amplifier has higher gain in bidirectional pumping than counter pumping. The gain increases with increasing fiber length, and the noise figure remain at the same value for short fiber length.
Regret is a feeling that affects a person when he does something, realizing that his present situation would be better if he did not commit this act, or behaved differently in the past. It is also a look back. It makes a person feel dissatisfied, and hopes if he can change In the past, this research deals with the remorse of the hair of Dick Homs al-Jinn, who killed his sweetheart and his wife (Ward), after an alleged treason without being confirmed, and when he found out the truth he regretted killing her all his life. His poetry is studied carefully, and he has not received the attention of scholars like other poets of his time; and his unwillingness to keep up with
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Self-compacting concrete (SCC) is an innovative concrete that does not require vibration for placing and compaction. It is able to flow under its own weight, completely filling formwork and achieving full compaction, even in the presence of congested reinforcement. The effect of external sulfate attack was studied-Es (very sever exposure SO4>10000ppm) according to ACI 318-11. The mix design method of SCC used is according to EFNARC 2002, and then must satisfy the criteria of filling ability, passing ability and segregation resistance. The experimental program focuses to study two different chemical composition of sulfate resistance Portland cement with different percentage of silica fume replacement by weight of cement and W/cm (0.3 and 0.3
... Show MoreA simulated ion/electron optical transport and focusing system has been put forward to
be mounted on high voltage transmission electron microscope for in situ investigations.
The suggested system consists of three axially symmetric electrostatic lenses namely an
einzel lens, an accelerating immersion lens, and a decelerating immersion lens, in addition
to an electrostatic quadrupole doublet lens placed on the image side. The electrodes
profile of these lenses is determined from the proposed axial field distributions. The
optical properties of the whole system have been computed together with the trajectory of
the accelerated charged-particles beam along the optical axis of the system. The computed
dimensions of th