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.
Objective: The purpose of this study was to determine the association between caries related microorganisms in children’s saliva, such as Streptococcus mutans and lactobacilli, and their demographic factors. Methods: This study involved a sample of 135, both sexes with an age range between 3 and 10 years. Unstimulated saliva was obtained and diluted in normal saline. Saliva was then placed in selective media. Salivaris agar was used for mutans streptococci while Rogosa agar for lactobacilli. After incubation, Streptococcus mutans counting of CFU (colony forming units) with morphology characterization and numbers of CFU per milliliter of saliva for lactobacilli. Demographic factors information was collected using a questionnaire.
... Show MoreEvil pervades the narrative scene in Tolkien. Hence; his major themes in The Lord of the Rings are shown to be the Evil Nature of Power, the Tyranny of Technology and War as a Destructive Agent. Evil is not as powerful as good. The Boethian conception of evil comes through evil beings such as Melkor Morgoth in The Silmarillion or Sauron ,who cannot do good things but only pervert or mock things; In The Lord of the Rings; Tolkien seems to suggest that there is no absolute evil. The other conception of evil is the Manichaen, a conception which receives more emphasis in Tolkien's trilogy and which sees the world as a battle-ground for warring forces of good and evil. Tolkien frequently personifies the Ring as if it were acting with a will of i
... Show MoreA novel mixed natural coagulant has been developed to remove sewage pollutants and heavy metals from Qanat- al- Jayesh by using low cost adsorbent natural materials. In these materials, significant interaction contains Arabic gum mixed with extracted silica from rice husk ash (natural coagulants) by the Batch device approach, using two variables, pH values ranging from 5-8 and contact times between 0.25-5 hrs. All wastewater samples were collected after treatment by adsorbents and examined for determination of residual heavy metal concentrations: Pb, Ni, Zn and Cu by atomic absorption spectroscopy (AAS), turbidity, pH, total dissolved salts (TDS), electrical conductivity (EC) and total salinity (TS). The results obtained indicate Th
... Show MoreRoller compacted concrete (RCC) is a concrete of no slump, no reinforcement, no finishing, and compacted using vibratory roller. When compared with conventional concrete, it contains less water content
when compared to traditional concrete. The RCC technique achieves significant time and cost savings during the construction of concrete. This study demonstrates the preparation of RCC slab of (38 ×38× 10) cm
samples by using roller compactor which is manufactured in local markets. The Hydrated lime additive is used to study the mechanical and physical properties of that RCC slab samples. This investigation is divided
into two main stages: The First stage consists of hammer compaction method with two gradation of aggregate, dense
The products of composites material are very sesetive to many variables, such as manufacturing process, additive materials, …. etc. Filler or additive plays a major role to determine the formation of the properties and behavior of the composites. In this study, polyethylene terephthalate-based compounds were produced and characterized. The work is concerned to prepare samples of Polyethylene terephthalate (PET) - zinc-ferrite (ZnFe2O4) with different addition ratio as zinc-ferrite (1, 2, 5, 10, 15 and 20) wt% obtained from mixing the solution with a hot pressing method applied under optimum conditions. The densities of the composites for all samples were calculated. Through the work the diffusion of zinc-ferrite i
... Show MoreA set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy
... Show MoreThis paper aims to study the biosorption for removal of lead, cadmium, copper and arsenic ions using algae as a biosorbent. A series of experiments were carried out to obtain the breakthrough data in a fluidized bed reactor. The minimum fluidization velocities of beds were found to be 2.27 and 3.64 mm/s for mish sizes of 0.4-0.6 and 0.6-1 mm diameters, respectively. An ideal plug flow model has been adopted to characterize the fluidized bed reactor. This model has been solved numerically using MATLAB version 6.5. The results showed a well fitting with the experimental data. Different operating conditions were varied: static bed height, superficial velocity and particle diameter. The breakthrough curves were plotted for each metal. Pb2+ s
... Show MoreAn attempt was made to determine the insect parasites of cockroaches in Iraq. As a result of this survey three species of Hymenoptera representing two separate families, which have been reared from ootheca of cockroaches were recovered. These were: Evania dimidiata Fabricius, Evania appendigaster (Linnaeus) (Evaniidae) and Anastatus longicornis sp. n. (Eupelmidae) which described here as a new species from Iraq.