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.
Abstract
The environmental conditions are important factors, because they affect both the efficiency of a photovoltaic module and the energy load. This research was carried out experimentally and modeling was done in MATLAB –Simulink by monitoring the variation in power output of the system with environmental conditions such as solar radiation, ambient temperature, wind speed, and humidity of Baghdad city. From the results, the ambient temperatures are inversely proportional to humidity and the output power performance of the system, while the wind speed is directly proportional with the output power performance of the system.
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This study was aimed to evaluate atotal phenolic content, antibacterial activity, and antioxidant activity of M. communis callus extracts were evaluated. Callus induction in general Murashige and Skoog (MS) media is completed by the Benzil adenine's unique knowledge of callus formation. A well diffusion experiment was used to examine antibacterial interest in Staphylococcus aureus, Escherichia coli, Klebsiella pneumonia, and Pseudomonas aeruginosa. The DPPH radical scavenging activity test was used to measure antioxidant activity. FTIR and HPLC have been used to pinpoint the presence of polyphenol compounds in calluses. The total phenol content of plant leaves extract (0.1, 0.5, and 1) mg/ml was 42.12, 94.08, and 189 mg of Gallic ac
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This paper aims to study the fractional differential systems arising in warm plasma, which exhibits traveling wave-type solutions. Time-fractional Korteweg-De Vries (KdV) and time-fractional Kawahara equations are used to analyze cold collision-free plasma, which exhibits magnet-acoustic waves and shock wave formation respectively. The decomposition method is used to solve the proposed equations. Also, the convergence and uniqueness of the obtained solution are discussed. To illuminate the effectiveness of the presented method, the solutions of these equations are obtained and compared with the exact solution. Furthermore, solutions are obtained for different values of time-fractional order and represented graphically.
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This article aim to estimate the Return Stock Rate of the private banking sector, with two banks, by adopting a Partial Linear Model based on the Arbitrage Pricing Model (APT) theory, using Wavelet and Kernel Smoothers. The results have proved that the wavelet method is the best. Also, the results of the market portfolio impact and inflation rate have proved an adversely effectiveness on the rate of return, and direct impact of the money supply.
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Objective: The objective of this study was to prepare nanosuspension of a practical water insoluble antiulcer drug which is lafutidine to enhance the solubility, dissolution rate with studying the effect of different formulation variables to obtain the best formula with appropriate physical properties and higher dissolution rate.Methods: Nanosuspension of lafutidine was prepared using solvent anti-solvent precipitation method using Polyvinylpyrrolidone K-90(PVP K-90) as the stabilizer. Ten formulations were prepared to show the effect of different variables in which two formulations showed the effect of stabilizer type, three formulations showed the effect of stabilizer concentration, two formulations showed the effect of combinatio
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Drug –induced nephrotoxicity is an important cause of renal failure. Aminoglycoside antibiotics, such as amikacin, which causes ototoxicity and nephrtotoxicity as a main side effects, this is focused on the use of natural materials as antioxidants against the toxic oxidative action that exert a cell damaging effect. The most important one of these materials is the honey. The aim of this work is to evaluate the antioxidant effects of honey against amikacin – induced nephrotoxicity.18 albino rats divided into 3 groups (6 rats per each group), group 1 received I.P daily dose of normal saline (control), group 2 received (35 mg/kg/day) I.P dose of amikacin ,and group 3 received (35mg/kg/day) of amikacin I.P dose in combina
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In past years, structural pavement solution has been combined with destructive testing; these destructive methods are being replaced by non-destructive testing methods (NDT). Because the destructive test causes damage due to coring conducted for testing and also the difficulty of adequately repairing the core position in the field. Ultrasonic pulse velocity was used to evaluate the strength and volumetric properties of asphalt concrete, of binder course. The impact of moisture damage and testing temperature on pulse velocity has also been studied. Data were analyzed and modeled. It was found that using non-destructive testing represented by pulse velocity could be useful to predict the quality of asphalt c
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Over last decade, rapid growth in economic and population accompanied with depletion of the energy resources lead to serious impacts on environment and humanity. This development coupled with active constructions, which in some examples ignore the impact on the environment and human activities. Therefore, principle of sustainability has required in order to reducing this negative impact on the environment and the humanity.In developing countries, it seems that there is a huge gap between the current construction practices and sustainable principle, which need more attention to clarify and define the problems in order to find suitable solutions before it comes more difficult and expensive. The study aims to choose one of the develo
A new Spectrophotometric method, is for individual and simultaneous determination of Ciprofloxacin hydrochloride(CIP) and Mebeverin hydrochloride(MEB) by the first and second derivative mode techniques. The first and second derivative spectra of these compounds permitted individual and simultaneous determination of CIP and MEB in concentration range of (4-28μg/mL) by measuring the amplitude of peak- to- base line and the area under peak at selected spectrum intervals. The methods showed a reasonable precision and accuracy and have been applied to determine CIP and MEB in four different pharmaceutical preparations.