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.
Alginate from Large brown seaweeds act as natural polymer has been investigated as polymer and has been added to concrete in different percentages ( 0% , 0.5% , 1% and 1.5% ) by the cement weight and the study show the effect of using alginate biopolymer admixtures on some of the fresh properties of the concrete (slump & the density fresh) also in the hardened state ( Compressive strength , Splitting tensile strength and Flexural strength ) at 28 days. The mix proportion was (1:2.26:2.26) (cement: sand: gravel) respectively and at constant w/c equal to 0.47. The results indicate that the use of alginate as a percent of the cement weight possess a positive effect on fresh properties of co
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Abstract: This study aims to identify mainly the experience of development of the state of Zimbabwe. The purpose of this study is to explain African studies in our Arab countries . The approach followed in this study is analytical description using also the comparative method as needed. This research division an introduction ,fourth topics and conclusions .The first dealt with the geographical location of the state of the Zimbabwe and explain of the main cities and a general introduction to the Republic of the state of Zimbabwe . The second section reviewed the historical development since the advent of colonial British colonialism and the declaration of Rhodesia Nyasaland in 1953 . As well as to clarify the position of stats and interna
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The permanent deformation of flexible pavement represent serious problem in hot climate region. Numerous efforts are devoted to mitigate this distress such as modifying asphalt binder by polymers. The present study demonstrate the effect of utilizing four types of polymers to reduce the permanent deformation, these polymers are Polyethylene Wax (PEW), Styrene Butadiene Rubber (SBR), Ethylene Propylene Dien Monomer (EPDM) and Ethylene Vinyl Acetate (EVA). The prepared mixtures composed of 4.9 % of 40/50 asphalt binder, 12.5 mm nominal aggregate maximum size and limestone dust as filler. The permanent and resilient strains have been recorded when the cylindrical specimens, 101.6 mm in diameter and 203.2 mm in height, tested by repeated loa
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Objective: To determine the prevalence of bullying among primary schools’ children with some associated factors, and resultant effects. Methodology: This cross-sectional study with analytic elements was carried out from February through April 2022. It included a sample of 410 students from six governmental primary schools from both sides of Baghdad city. A self-constructed questionnaire was used. It comprised the following parts: Part (1): socio-demographic data, Part (2): questions that review the students’ exposure to bullying, and Part (3) entails the effects of bullying on those children. Results: The total sample was composed of 410 students; their mean age was 9.51±1.94 years. The prevalence of bullying was 56.34%. Studen
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A calculation have been carried out for determination some of the spectroscopic properties of Hydrogen Iodide HI molecules such as, the intensity of the absorption spectrum as a function of the variation of the temperature ranging from 10 to 1000 K. This study shows that the populations and hence intensity of the molecule increased as the temperature increased. Another determination of the maximum rotational quantum number Jmax of N2 , CO , BrF AgCl and HI molecules has been carried out.
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The evolution in materials’ technology in the last decades resulted in interesting projects that aimed at preserving the environment and energy and reduce pollution. They have been taken the principles of environmental design as a basis for architectural thought, starting from the early stages of the design process ending in choosing appropriate building materials to achieve sustainable buildings, but these trying are limited in our local environment and there isn’t demanded seriousness. The research problem emerges in the ignorance of the environmental aspect (ecological system) when selecting building materials during design process to achieve sustainable buildings. The aim of this research is revealing the mechanisms of selecting
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Thiamine stimulates the production of a red pigment , which is chromatographically and spectrophotometrically identical to prodigiosin , by growing cultures of serratia marcescens mutant 9-3-3 . this mutant is blocked in the formation of 2- methyl -3- amyl pyrorol( MAP),the monopyrrole moiety of prodigiosin , but accumulates 4-methoxy-2, 2-bipyrrole -5- carboxaldehyde (MBC) and can couple this compound with( MAP) to form prodigiosin . Addition of thiamine caused production of( MAP) , and as little as 0.02 mg of thiamine / ml in peptone- glycerol medium stimulated production of measurable amounts of prodigiosin. Phosphate saltes and another type of peptone decreased the thiamine- induced formation of prodigiosin ,yeast extract and glyc
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Ghar Formation outcrop at the Iraqi western desert was studied by microfacies analysis
of (13) thin sections collected from wadi Al-Ratgha ( west of Qaim ) . According to
petrographic com position and organisms content ,rocks were subdivided into (4)
microfacies units :bioclastic wackestone , mudstone , miliolids wackestone , and grainstone
with aggregate grains microfacies .Microfacies units reflect shallow marine environment of
low circulation of very warm water at the middle part . The lower and middle part
interbedded with quite open marine environment below the wave base . The upper part was
deposited at shallow marine environment of low circulation . The main diagenetic processes
were the transformation ( ty
God has honored the man with life and decent living and warned against attacking anything that violates his sanctity without a legitimate right. Our Islamic Shari'ah has the rights to preserve the right of a Muslim in the event of any harm.