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.
(2)
(1)
It is known that the oral administration of ibuprofen caused an irritation of stomach as a side effect due to its carboxylic moiety. Ibuprofen ester was synthesized by linking the carboxylic moiety of ibuprofen and the hydroxylic group of paracetamol to reduce its side effect. Study the kinetic hydrolysis of prepared ester was examined at different values of physiological pH (1.0, 5.8, 6.4 and 7.4) at 37 ± 0.1 of 1 hour period. Measurements of absorbance were carried out by UV-Visible spectrophotometer to follow the stability of ester, it showed Pseudo first order hydrolysis. The pH- apparent rate profiles of ester was exhibited a good stability at pH 1.0 and pH 5.8. Pharmacological activity in vivo of prepared ester was evaluated in re
... Show More
Background: The aim of the study was to investigate the effect of surface treatments of zirconia (grinding and sandblast with 50μm, 100 μm) on shear bond strength between zirconia core and veneering ceramic. Material and methods: Twenty-eight presintered Y-TZP ceramic specimens (IPS e.max ZirCAD, Ivoclar vivadent) were fabricated and sintered according to manufacturer’s instructions. The core specimens were divided randomly in to 4 groups, group 1: no surface treatment, group2: zirconia specimens were ground with silicon carbide paper up to1200 grit under water cooling, group3: zirconia specimens were ground and sandblast with 100 μm alumina, group 4: zirconia specimens were ground and sandblast with 50 μm alumina. Surfa
... Show MoreThis research examines the use of vibratory treatments to reduce residual stresses in small welded parts. In this experimental investigation, a post weld vibration treatment was applied to T- A106 steel pipe fitting specimens to study the effect of the treatment on the residual stress and the hardness of the material. The vibratory stress relief treatment was carried out at different vibration frequency. The results have demonstrated that post-weld vibratory stress relief of small size fittings is possible and residual stress may be relieved, and the treatment may be an alternative method for heat treatment especially when unchange in dimensions and material stability are required.
Leishmania parasites are the causative agent of leishmaniasis. Many studies are inspecting chemical drugs, including the use of miltefosine and amphotericin B, but curative values may be limited for these drugs with side effects due to the chemical origin, therefore, investigating less toxic therapies is essential. The aim of this study was to investigate the effectiveness of artemisinin on Iraqi strain of Leishmania tropica, by experimental macrophage ex vivo infection of amastigotes into mouse macrophage cell-line RAW264.7. Different concentrations (100, 200, 300, 400, 500)μM of artemisinin (ART) were screened to examine the susceptibility of L. tropica amastigotes to invade macrophage cell line along three times of follow up (24, 48 and
... Show More
(2)
The lowest layer of the atmosphere is called the atmospheric mixed layer, characterized by small-scale, irregular air motions defined by winds that change in speed and direction. Aerosol radiative effects impact the atmospheric boundary layer (ABL), which holds most aerosols in the lower atmosphere. Aerosol absorption and scattering both lower the quantity of solar energy that reaches the ground, which has an impact on the spectral signature of the land coverings. In this study, 51 locations in downtown Baghdad were chosen for four different types of land cover (water bodies, farms, open areas, and residential areas) for Sentinel 2 satellite imagery, and the time the pictures were taken was 8:00 am ( 22 March, 22 June, 20 September,
... Show More
(1)
The research aims to delve into the nature of international financial reporting standards and the unified accounting system adopted in the Iraqi environment and financial ratios in the theoretical side. In the practical aspect, the results of some financial ratios of Basrah Gas Company were compared with the adoption of the financial statements prepared on the basis of the consolidated accounting system with the prepared financial statements Based on the International Financial Reporting Standards (IFRS). The research has reached a number of conclusions, including a difference in the accounting rules and practices between IFRS and the consolidated accounting system in force in Iraq. The adoption of IFRS has led to a decrease in profitabi
... Show MoreThe study of the future of the international system currently appears, according to scientific data and existing facts in light of the emergence of international actors from non-states and international informal institutions, to be heading towards a non-polarity system and this trend is fueled by many variables to reduce polarity, and it is expected in the future that the international system will turn into a non-polarity.
Lithium–Manganese ferrites having the chemical formula (Li0.5-0.5x Mnx Fe2.5-0.5x O4), (0 ≤ x ≤ 1) were prepared by double sintering powder processing. The density of the ferrite increased with Mn content while the porosity was noticed to decrease. The dielectric constant was found to increase at high frequencies more rapidly than the low ones. The dielectric constant found to decrease with Mn content. The decrease in loss factor with frequency agreed with Deby’s type relaxation process. A maximum of dielectric loss factor was observed when the hopping frequency is equal to the external electric field frequency. Manganese substitution reduced the dielectric loss in ferrite. The variation of tanδ with frequency shows a similar na
... Show MoreThe tremendous political transformations that took place in Iraq after 2003 led by the USA and its allies led to a change of its political system under the slogan of liberating Iraq from dictatorship, establishing a democratic system and spreading freedom among members of the society.
However, democracy was a mantle under which the US intended to achieve its expansionist ambitions in the region. It did not come to liberate Iraq as it claimed, but it occupied Iraq and all its materialistic and human resources. Thus, this change resulted in lots of negative events and societal pests that affected the entire social system and values. Youth is an important segment; it is one of the most affected age groups with the happenings and accident
(1)