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 chromatographic behaviour of liquid crystalline compounds benzylidene-p-aminobenzoic acid and 4-(p-methyl benzylidene)-p-aminobenzoic acid as stationary phases for the separation of dimethylphenol isomers was investigated. These isomers were analysed on benzylidene-p-aminobenzoic acid within a nematic range of 169-194 ◦C with a temperature interval of 5 ◦C. Better peak resolution was at a column temperature of 190 ◦C. The analysis was repeated on a 4-(p-methyl benzylidene)-p-aminobenzoic acid column at a nematic temperature of 256 ◦C, which represented the end of the nematic range, and gave the optimum peak resolution. It was found that isomer better separation was obtained at 20% loading for both liquid crystal materials. Other
... Show MoreThe main aim of the research is to identify the impact of the application of IFRS for SMEs on optimizing the utility of information for financial reports. To answer the questions and test the hypotheses of the research, researchers relied on the descriptive analytical approach. First, the researchers clarified the theoretical aspect through previous studies, and then they analyses d the results of the applied study by testing the hypothesis using the SPSS.
A questionnaire was distributed after evaluation and arbitration by a number of specialists on selected sample. The sample of 120 respondents consists of general managers, department directors, head of departments, accountants, auditors and financial controllers working in the
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Efficiency of Pisum sativum plants in using tricalcium super phosphate (TSP) in presence and absence of mycorrhizal fungi was evaluated in the field experiment in College of Science / Al-Mustansiriyah University. The experiment comprised of (6) treatments prepared from the interaction of two levels of inoculation [non-inoculation with fungus F0 and inoculation with Glomus mosseae fungus (F1)]. And three levels of phosphorus: 0,20,40 Kg P/ha. The experimental size was (1x2)m. Irrigation and hand-weeding were done when needed. The following plant measurements were recorded: (Shoots dry weight, concentration of N and P% in addition to percentage of root infection with mycorrhizal fungi at flowering 50% of plants. The re
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Background: Nutritional status during childhood is very important for individual development and growth. Nutrition has local and systemic effect on the oral health by affecting dental health and salivary composition. This study was aimed to determine effect of iron, sodium and potassium ions in saliva on the nutritional status and to determine the effect of nutritional status on caries severity among preschool children. Material and Methods: The sample consists of 90 children aged 4 and 5 years of both genders, selected from 6 kindergartens in Al-Resafa aspect of Baghdad province. Children classified according to their nutritional status into three groups (normalweight, underweight and overweight). Nutritional status was determined by usi
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Economic organizations operate in a dynamic environment, which necessitates the use of quantitative techniques to make their decisions. Here, the role of forecasting production plans emerges. So, this study aims to the analysis of the results of applying forecasting methods to production plans for the past years, in the Diyala State Company for Electrical Industries.
The Diyala State Company for Electrical Industries was chosen as a field of research for its role in providing distinguished products as well as the development and growth of its products and quality, and because it produces many products, and the study period was limited to ten years, from 2010 to 2019. This study used the descriptive approa
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The study of surface hardness, wear resistance, adhesion strength, electrochemical corrosion resistance and thermal conductivity of coatings composed from sodium silicate was prepared using graphite micro-size particles and carbon nano particles as fillers respectively of concentration of (1-5%), for the purpose of covering and protecting the oil distillation towers. The results showed that the sodium silicate coating reinforced with carbon nano-powder has higher resistance to stitches, mechanical wear, adhesive and thermal conductivity than graphite/sodium silicate composite especially when the ratio 5% and 1%, the electrochemical corrosion test confirmed that the coating process of stainless steel 304 lead to increasin
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In this research we investigated the corrosion behavior of the commertialy pure titanium and Ti-6Al-4V alloy that coated with hydroxyapatite by electrochemical deposition with applied voltage (6,9,12) Volt from aqueous solution containing Ca(NO3)2.H2O =7.0 gm/l , (NH4)2HPO4 =3.5 gm/l , Na(NO3)2 = 8.5 gm/l in order to improve the bonding strength of hydroxyapetite and medical metals and alloys and increasing the biocompatibility. The coating layer morphology was investigated by XRD, Optical microscope , and SEM tests, the corrosio tests was made by use senthesys simulated body fluid (SBF) , and we found that the propreate voltage for coatint on Ti was 9 Volt and for Ti-6Al-4Vwas12Volt.
A new series of Fe (III) , Co (II) , Ni (II) and Cu (II) complexes of the Schiff base, 5 (2-hydroxy benzylidine) -2-thio ether -1, 3, 4-thiadiazole were prepared and characterized .The imine behaves as a bidentate. The nature of bonding and the stereochemistry of the complexes were deduced from metal analyses, infrared, electronic spectra,magnetic susceptibility and conductivity measurements, an octahedral geometry was suggested for all complexes except the copper complex has a square planar geometry .preliminary in vitro tests for antimicrobial activity show that all the prepared compounds except iron complex display good activity to gram positive Staphelococcus aures and gram negative Escherchia coli.
Fiber‐reinforced elastic laminated composites are extensively used in several domains owing to their high specific stiffness and strength and low specific density. Several studies were performed to ascertain the factors that affect the composite plates’ dynamic properties. This study aims to derive a mathematical model for the dynamic response of the processed composite material in the form of an annular circular shape made of polyester/E‐glass composite. The mathematical model was developed based on modified classical annular circular plate theory under dynamic loading, and all its formulas were solved using MATLAB 2023. The mathematical model was also verified with real experimental work involving the vibration test of the f
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