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 present study aimed to synthesize selenium nanoparticles (SeNPs) using aqueous extract of black currant as a reducing agent. The green synthesized black currant selenium nanoparticles (BCSeNPs) were identified by color change. The characterization of SeNPs was achieved by Ultraviolet-visible (UV–VIS) spectroscopy, scanning electron microscopy (SEM), X–ray diffraction analysis (XRD), and Fourier transform infrared spectroscopy (FTIR). These tests were used to detect: stability, morphology, size, crystalline nature, and functional groups present on the surface of BCSeNPs. The results revealed appearance of the brick-red color indicating the specific color of selenium nanoparticles, and UV-Vis spectroscopy showed band absorbanc
... Show MoreThis study is concerned with a survey of seven species belonging to seven genera under two families and two orders found in some different areas of the Tigris River, especially since these areas have not been surveyed for a long time, and an attempt to identify the existing species at the present time after the recent water scarcity of the Tigris and Euphrates rivers and all water bodies interior of Iraq and the impact of this scarcity on the fish diversity found in some areas of the Tigris River in Baghdad.
Total of 170 samples were collected from Al-Chibayish Marsh reality in Dhi-Qar governorate southern of Iraq to study the epidemology of viral hepatitis in these areas and to detect the type of hepatitis viruses which include A ,B,C,D .The percentage of hepatitis A was 1.17% and most of them below age of ?10 (66.6%) while infection with hepatitis B account 5.29% and includes all age groups. There was no detected cases of hepatitis C,D. The laboratory study showed that the incidence of hepatitis B higher in male (4.11%) compared to female ( 2.35%)
Digital forensics has become a fundamental requirement for law enforcement due to the growing volume of cyber and computer-assisted crime. Whilst existing commercial tools have traditionally focused upon string-based analyses (e.g., regular expressions, keywords), less effort has been placed towards the development of multimedia-based analyses. Within the research community, more focus has been attributed to the analysis of multimedia content; they tend to focus upon highly specialised specific scenarios such as tattoo identification, number plate recognition, suspect face recognition and manual annotation of images. Given the ever-increasing volume of multimedia content, it is essential that a holistic Multimedia-Forensic Analysis Tool (M-
... Show MoreHigh-resolution imaging of celestial bodies, especially the sun, is essential for understanding dynamic phenomena and surface details. However, the Earth's atmospheric turbulence distorts the incoming light wavefront, which poses a challenge for accurate solar imaging. Solar granulation, the formation of granules and intergranular lanes on the sun's surface, is important for studying solar activity. This paper investigates the impact of atmospheric turbulence-induced wavefront distortions on solar granule imaging and evaluates, both visually and statistically, the effectiveness of Zonal Adaptive Optics (AO) systems in correcting these distortions. Utilizing cellular automata for granulation modelling and Zonal AO correction methods,
... Show MoreCaryl Churchill's Top Girls (1982) reveals how women have achieved a point of strength and independence in their battle to face men's oppression throughout history. Churchill has replicated recent transitions in the 1980s and 1990s in works that depict these movements' central concerns and contradictions as they change. Similarly, her theater is a result of many problems and shifts in hegemonic modes of production during this time. This paper traces the achievements of the major character of Top Girls, Marlene, in her way of life and her handling of the struggles of other women around her. Because of this strength, Marlene is compared to the British Prime Minister, Thatcher. Therefore, this paper will shed light on the term of T
... Show MoreTo verify the influence of magnetic flux on the characteristics of SAE 10W-30 gasoline engine oil when the engine oil is exposed to different magnetic fluxes 0, 6, 9, and 13 Volt. The following oil characteristics were measured: viscosity at 40 and 100 °C, and total acid number (TAN) mg KOH/g. The research was carried out in a completely randomized design with three replications for each treatment under the 5% probability level to compare the means of the treatments. The results of the experiment showed that there were significant differences in the studied properties when the engine oil was exposed to the above magnetic fluxes and, inversely, especially the magnetic flux of 13 Volt, which led to a decrease in the viscosity of the oils at
... Show MoreEtodolac is choice of drug for pain and inflammation but has major side effects of gastric ulcers that are due to free carboxylic group. Etodolac belongs to the chemical class of non-selective COX-inhibitor but preferentially COX-2 inhibitor. Here the ester linked mutual prodrugs of etodolac with phytophenols like vanillin, carvacrol, umbelliferone, guaiacol, sesamol and syringaldehyde were synthesized. All the prodrugs were characterized by IR-spectroscopy, 1H-NMR, 13C-NMR and mass spectrometry. Among the synthesized prodrugs, the Eto-van, Eto-umbe, Eto-sesa and Eto-syr showed improved analgesic and anti-inflammatory activity compared to etodolac. All the synthesized prodrugs showed less ulcerogenic side effects co
... Show MoreLeishmaniasis is a group of parasitic diseases caused by Leishmania spp., an endemic infectious agent in developing countries, including Iraq. Diagnosis of cutaneous lesion by stained smears, serology or histopathology are inaccurate and unable to detect the species of Leishmania. Here, two molecular typing methods were examined to identify the promastigotes of suspected cutaneous leishmaniasis samples, on a species level. The first was species-specific B6-PCR and the second was ITS1-PCR followed by restriction fragment length polymorphism (RFLP) using restriction enzyme HaeIII. DNA was extracted from in vitro promastigote culture followed by amplification of kDNA by B6 or amplification and digestion of LITSR/L
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