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.
Background: Vitamin D improves innate immunity by enhancing the expression of antimicrobial peptides. The antimicrobial action of cathelicidin is widespread and effective against cariogenic bacteria. This research aimed to investigate the effect of vitamin D deficiency on the level of salivary cathelicidin concerning dental caries experience.
Subjects and Methods: A case-control study was carried out, and the sample was composed of 80 females; the study group involved 40 females with a serum vitamin D concentration of less than 10 ng/ml. In addition to the control group involving 40 females wh
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Background: Teachers are considered as dynamic force who take a pivotal position in any educational system. Since they may play a significant role in passing the preventive information and health promotion, it is important that their own oral health knowledge, attitude, and practices conform to the professional recommendations. The aim of this study was to evaluate oral health knowledge, attitude and practices among kindergarten teachers, and their impact on teachers’ oral health condition in Al-Rusafa Sector, Baghdad, Iraq. Materials and Methods: This cross-sectional survey was conducted among 80 kindergarten teachers. A self-administered questionnaire was distributed among these teach¬ers. This questionnaire format contains two
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RG Majeed, AS Ahmed, Jornal of Al-Muthanna for Agricultural Sciences, 2023
The biological effects of pulsed N2-laser on the old world screw-worm fly, Chrysomya bezziana Villeneuve in the pupal stage were investigated. Different laser parameters were involved in this work. The old pupae of 1, 2, 3, 4 and 5 days were exposed to laser radiation during 10, 30 and 60 second with repetition rate 10, 20 and 30 pulse/second. The percent of normal adults emergence (female and male) was investigated. The results showed that the adults emergence was highly decreased as the repetition rate and exposure time increased when the pupae irradiated for 1, 2 and 3 days old as compared with 4 and 5 days. The results also indicated that the pupal period was significantly increased of irradiated pupae for 1, 2, 3 and 4 days old, whi
... Show MoreThis study included isolation of some active materials from Curcuma longa such as tannins, saponins and volatile oils with percentage of 59%, 31%, and 9% respectively. Also the study included the determination of minerals in Curcuma longa such as " Na, Ca and K" using Flame photometer. The concentrations of these minerals were (14 ppm),(10 ppm) and )76 ppm) respectively. The anti-bacterial activity study was performed for the active materials isolated from Curcuma longa against two genus of pathogenic bacteria, Escherichia Coli and Staphylococcus aurous by using agar-well diffusion method. It appeared from this study that all of the extraction have inhibitory effect on bacteria was used. The inhibition zone diameter varies with
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Most of the world is seeking attention to the agricultural sector, which occupies a distinguished economic center, including Iraq, it is no wonder that the focus is on this sector, especially in developing countries. Descriptive analysis of the sample tables of wheat and barley crops in Iraq showed that adherence to the principles and rules of total quality, including modern irrigation methods (irrigated) has a significant impact in increasing productivity, reducing costs and improving quality compared to traditional irrigation methods, so it became necessary to take agricultural economic units All procedures and means that will help in the application of the rules of total quality to promote the reality of wheat and barley cultivation in I
... Show MoreThe effect of short range correlations on the inelastic longitudinal Coulomb form
factors for the lowest four excited 2+ states in 18O is analyzed. This effect (which
depends on the correlation parameter β) is inserted into the ground state charge
density distribution through the Jastrow type correlation function. The single particle
harmonic oscillator wave function is used with an oscillator size parameter b. The
parameters β and b are, considered as free parameters, adjusted for each excited state
separately so as to reproduce the experimental root mean square charge radius of
18O. The model space of 18O does not contribute to the transition charge density. As
a result, the inelastic Coulomb form factor of 18
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