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 nonlinear refractive (NLR) index and third order susceptibility (X3) of carbon quantum dots (CQDs) have been studied using two laser wavelengths (473 and 532 nm). The z-scan technique was used to examine the nonlinearity. Results showed that all concentrations have negative NLR indices in the order of 10−10 cm2/W at two laser wavelengths. Moreover, the nonlinearity of CQDs was improved by increasing the concentration of CQDs. The highest value of third order susceptibility was found to be 3.32*10−8 (esu) for CQDs with a concentration of 70 mA at 473 nm wavelength.
Porous Silicon (PSi) has been produced in this work by using Photochemical (PC) etching process by using a hydrofluoric acid (HF) solution. The irradiation has been achieved using quartz- tungsten halogen lamp. The influence of various irradiation times on the properties of PSi اmaterial such as layer thickness, etching rate and porosity was investigated in this work too.
The XRD has been studied to determine the crystal structure and the crystalline size of PSi material
The performance of flexible pavements is significantly impacted by the permanent deformation (rutting) of asphalt pavements. Rutting shortens the pavement's useful service life and poses significant risks to those using the highway since it alters vehicle handling characteristics.. The aim of this research is to evaluate the permanent deformation of asphalt mixtures under different conditions,to achieve this aim 108 cylindrical specimens has been prepared and tested under repeated loading in uniaxial compression mode. Five factors were considered in this research, these factors represent the effect of environmental condition and traffic loading as well as mixture properties, they include testing temperature, loading condition (stress level
... Show MoreThe study investigated the behaviour of asphalt concrete mixes for aggregate gradations, according to the Iraqi specification using the Bailey method designed by an Excel spreadsheet. In mixing aggregates with varying gradations (coarse and fine aggregate), The Bailey method is a systematic methodology that offers aggregate interlocking as the backbone of the framework and a controlled gradation to complete the blends. Six types of gradation are used according to the bailey method considered in this study. Two-course prepared Asphalt Concrete Wearing and Asphalt Concrete binder, the Nominal Maximum Aggregate Sizes (NMAS) of the mixtures are 19 and 12.5 mm, respectively. The total number of specimens was 240 for both layers (15 samp
... Show MoreAs an alternative to Ordinary Portland Cement (OPC), the alkali-activated binders have been developed with better technical characteristics and more extended durability. The Alkali-Activated Iraqi Natural Pozzolans (AANP) could produce geopolymer cementation building materials and make them ecologically acceptable. The primary advantage of geopolymer cement is that it has a lower environmental effect that contributes to it. The engineering characteristics of geopolymer concrete produced using activated Iraqi natural Pozzolan are summarized in this research. The mechanical properties, modulus of elasticity, and ultrasonic pulse velocity of various concrete mixes were determined via experimental study. The impact of essential variables like w
... Show MoreThis study aimed to conduct a comparative analysis of seven calliphorid species of third- instar larvae that were collected from central Iraq. The purpose was to morphologically characterize these species and develop an identification key to differentiate them from closely related species. Scanning Electron Microscope (SEM) graphical images and high-resolution traditional optical microscopes were used to analyze the morphological characteristics of the species Calliphora vomitoria (Linnaeus, 1758), C. vicina Robineau-Desvoidy, 1830, Chrysomya albiceps (Widemann, 1819), Ch. rufifacies (Macquart, 1844), Ch. megacephala (Fabricius, 1794), Lucilia cuprina (Wiedemann, 1830), and L. sericata (Meigen, 1826). An identification key was const
... Show MoreLipase enzyme has attracted a lot of attention in recent years because of its diverse biotechnological applications. The present study was conducted to screen germinated seeds of four crops, namely sunflower (Helianthus annuus), flaxor linseed (Linum usitatissimum ), peanut (Arachis hypogaea ) and castor bean (Ricinus communis), for the activity of their lipases. to the study also included the extraction and purification of lipase from the seeds of the most promising crop using different solvents. The results indicated that the maximum enzymatic activity (0.669 U/ml) was obtained when 0.1 M Tris-HCl buffer extract was used after 3 days of seed germination of all the tested species, as compared to the other test solvents
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