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 aim of study is to shed light on an Islamic city which is unknown for a lot of people, it can have an old history in Parisian country and many events happen with it , This city is characterized with political, military, economic scientific ,and social features, This city is called Zanjan and it is one of the most important cities because it dates back to the period of post history and it has a good geographic location whereas it was, passage for trade caravans to pass through as well its land which was specialized in agriculture and industry. the study follows chronological order of historical events for the city, one of the most significant conclusions is to think that this city does belong to artifacts and it is an old city and it
... Show MoreIn the present study the performance of drying process of dffirent solid materials by batch fluidized bed drying
under vacuum conditions was investigated. Three, different solid materials, namely; ion exchange resin-8528,
aspirin and paracetamol were used. The behavior of the drying curves as well as the rate of drying of these
materials had been studied. The experiments were caried out in a 0.0381 m column diameter fluidized by hot
air under yacuum conditions. Four variables affecting on the rate of drying were studied' these variables are
vacuum pressure (100 - 500 mm Hg), air temperature (303-323 K), particle size (0.3-0.8 mm) and initial
moisture content (0.35-0.55 g/g solid)-for resin and (0.1-0.2 g/g soltid) for a
The analysis and efficiency of phenol extraction from the industrial water using different solvents, were investigated. To our knowledge, the experimental information available in the literature for liquid-liquid equilibria of ternary mixtures containing the pair phenol-water is limited. Therefore the purpose of the present investigation is to generate the data for the water-phenol with different solvents to aid the correlation of liquid-liquid equilibria, including phase diagrams, distribution coefficients of phenol, tie-lines data and selectivity of the solvents for the aqueous phenol system.
The ternary equilibrium diagrams and tie-lines
... Show MoreBackground: Elastomeric chains are used to generate force in many orthodontic procedures, but this force decays over time, which could affect tooth movement. This study aimed to study the force degradation of elastomeric chains. Data and Sources: An electronic search on Cochrane Central Register of Controlled Trials (CENTRAL), MEDLINE, LILACS, and PubMed was made, only articles written in English were included, up to January 2022.Study selection: Fifty original articles, systematic reviews, and RCTs were selected. Conclusion: Tooth movement, salivary enzymes, alcohol-containing mouthwash, whitening mouthwash, and alkaline and strong acidic (pH <5.4) solutions all have a significant impact on elastomeric chain force degradation. The fo
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At the last years, the interesting of measurement spicilists was increased to study differential item functioning (DIF) wich is reflect the difference of propability true response for test item from subgroups which have equal level of ability . The aims of this research are, inform the DIFat Namers’scale(2009) for mental health to prepare students and detect items that have DIF. Sample research contants (540) students, we use Mantel- Haenzel chi-square to detect DIF. The results are point to there are (26) items have DIF according to gender which are delated form the scale after that.
The present article includes an experimental study of the behavior of dry and saturated dense sandy soil under the action of a single impulsive load. Dry and saturated dense sand models were tested under impact loads. Different falling masses from different heights were conducted using the falling weight deflectometer (FWD) to provide the single pulse energy. The responses of dense soils were evaluated at surface of soil under impact load. These responses include; displacements, velocities, and accelerations that are developed due to the impact acting at top and the displacement at different depths within the soil using the falling weight deflectometer (FWD) and accelerometers (ARH-500A waterproof, and low capacity acceleration tran
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Marriage is a holly secret in Christian religion .So it id natural that its ceremonies acquired religious form .In general the marriage is contracted by minister of religion in presence of the two parties or by a proxy or presence of parents if it is necessary . And to make the condition of publicity for the marriage ,its procedures must be made before witnesses .Also the minister of religionhave to confirm the agreement of the two parties before beginning the procedures.The marriage ceremonies are made.These procedures are religious traditions that includes praying and make blessings and putting the rings in fingers by thepriest . The marriage is a holly secret performed by the crown pray according to the church religious traditions
2(2-Tetrahydropyranylthio) methyl cyclopropyl amines were synthesized from allylmercaptan through several steps. The structures of the intermediates and the final products where confirmed through IR, NMR and elemental analysis, these compounds may be of value in the treatment of diseases where free radicals are implicated in their pathogensis, since the thio and the amino groups of the synthesized compounds may act as free radical scavengers.
Aniera desert/cola was found new to science and to the Iraqi fauna. The description was
mainly based on external features and male genit
This research was aimed to study the osmotic efficiency of the draw solutions and the factors affecting the performance of forward osmosis process : The draw solutions used were magnesium sulfate hydrate (MgSO4.7H2O) pojtassium chloride (KCL), calcium chloride (CaCl2) and ammonium bicarbonate (NH4HCO3). It was found that water flux increases with increasing draw solution concentration, and feed solution flow rate and decreases with increasing draw solution flow rate and feed solution concentration. And also found that the efficiency of the draw solutions is in the following order:
CaCl2> KCI > NH4HCO3> MgSO4.7H