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.
Introduction: Dental pulp tissue contains many undifferentiated mesenchymal cells, which have the ability to differentiate into different specialized cells. Induced pluripotent stem cells have been developed by various growth factors. The present study was designed to evaluate the effect of application of a combination BMP2/TGF β1 as capped material for traumatic pulp in osteoporotic rat. Materials and Methods: Twelfth female rats (6 normal rat and other 6 osteoporotic rat)., their maxillary anterior teeth subjected to mechanical traumatized pulptomy, the left tooth has speared without treatment, while the right tooth capped with application of 0.5 μl of BMP2 and 0.5μl of TGF β1 .Evaluation of histological changes includes scoring of pu
... Show MoreAmino acids have the role in the process of proteins synthesis. They are an essential source of nitrogen atoms that have a role in the pathways of synthetic reaction pathways. The carbon skeletons of the amino acids are the source of energy in addition to their role as precursors in the paths of interactions. The amino acids analysis for the brain of the quail bird in different stage of development (10-16 days of incubation) in addition to the hatching stage (17th day) and the adult. Materials and Methods: Amino Acids Analysis The amino acids were separated from the embryos and adult brains of the quail bird Coturnix coturnix and were diagnosed based on standard amino acids, using high performance liquid chromatographic device (H.P.L.C.). R
... Show MoreThere are a lot of measures for Post Traumatic Stress Disorder (PTSD), but what distinguishes it from other measures is the number of short paragraphs and concise depending on the classification of American Psychiatric Association (APA), which can be applied by the researchers on a large number, Because the Iraqi society suffered from psychological trauma due to wars, conflicts and occupation and the resulting psychological disorders of the members of Iraqi society, especially post-traumatic stress disorder, as mentioned by many studies and researches.
Therefore, the aim of this study was to standardize the PTSD scale for students at Baghdad University. For the Psychologist Fua . E. which was applied in many foreign studies.
Agricultural lands have great importance in people's lives, and their exploitation has a great impact on strengthening the national economy. Therefore, countries have given great importance to this sector, and because of the importance of this sector, the state has given large areas of these lands to the farmers to invest in agriculture, and among these farmers are those who died and left behind children who took up crafts. Agriculture, for fear that these agricultural lands would be abandoned and turned into waste lands, a land system was introduced called (regular distribu- tion), which corresponds to (legitimate inheritance). Under this system, these lands were trans- ferred to the children of farmers who died so that the process of inve
... Show MorePolyaniline membranes of aniline were produced using an electrochemical method in a cell consisting of two poles. The effect of the vaccination was observed on the color of membranes of polyaniline, where analysis as of blue to olive green paints. The sanction of PANI was done by FT-IR and Raman techniques. The crystallinity of the models was studied by X-ray diffraction technique. The different electronic transitions of the PANI were determined by UV-VIS spectroscopy. The electrical conductivity of the manufactured samples was measured by using the four-probe technique at room temperature. Morphological studies have been determined by Atomic force microscopy (AFM). The structural studies have been measured by (SEM).
This paper has investigated experimentally the dynamic buckling behavior of AISI 303 stainless steel Aluminized and as received long columns. These columns, hot-dip aluminized and as received, are tested under dynamic buckling, 22 specimens, without aluminizing (type 1), and 50 specimens, with hot-dip aluminizing at different aluminizing conditions of dipping temperature and dipping time (type 2), are tested under dynamic compression loading and under dynamic combined loading (compression and bending) by using a rotating buckling test machine. The experimental results are compared with Perry Robertson interaction formula that used for long columns. Greenhill formula is used to get a mathematical model that descripts the buckling behavior
... Show MoreSupernova explosions are described as very violent events which transfer a significant amount of energy to interstellar media and are responsible for a large variety of physical processes. This study does not discuss the actual explosion mechanisms but follows the behavior of the dynamical evolution of some selected type I and type II supernova remnant and particularly after a thousand years from their explosion and shows how the density of the medium affects the evolution and the lifetime of each remnant. By studying such behaviors, a simplified model has been proposed here for the velocity and radius of the remnant after thousand years of explosion that depends only on the density of the medium and age of the remnant. It has been found th
... Show MoreNanoparticles of copper sulfide have been prepared by simple reaction between using copper nitrate with different concentrations ratio 0.1, 0.3, and 0.5 mM, thiourea by a simple chemical route. The prepared Nano powders have been deposited onto glass substrates by casting method at 60°C. The structure of the product Nano- films has been studied by x-ray diffraction, where the patterns showed that all the samples have a hexagonal structure of covellite copper sulfide with the average crystalline sizes 14.07- 16.51 nm. The morphology has been examined by atomic force microscopy, and field emission scan electron microscopy. The AFM images showed particles with almost spherical and rod shapes with average diameter sizes of 49.11- 90.64
... Show MoreOut of a total of fifty samples, thirty-five isolates were identified as Serratia marcescens. Thesediverse clinical samples were collected over a three-month period, from October 2023 to December 2023, fromseveral hospitals in Baghdad, including Fatima Al-Zahraa Hospital, Al-Sader Hospital, Ibn Al-Balady Hospital,and Al-Imam Ali Hospital. The clinical samples primarily included urine from patients with urinary tractinfections (UTIs). All isolates were cultured on nutrient agar, MacConkey agar, and blood agar, and theiridentities were confirmed through biochemical testing and the Vitek 2 compact system. Based on phenotypicvirulence factors, the S. marcescens isolates showed varying positive patterns: 32 out of 35 (91.42%) forprotease
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