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: The displacement of artificial teeth during complete denture construction presents major processing errors in the occlusal vertical dimension which were verified at the previous trial denture stage. The aim of this study was to assess the effect of delay in processing after final flask closure and tension application on the vertical acrylic and porcelain teeth displacement of complete dentures constructed from heat cured acrylic and the results were compared with the conventional processing method. Materials and methods: forty samples of identical maxillary complete dentures were constructed from heat polymerized acrylic resin. These samples were subdivided into the following experimental subgroups in which each subgroup contai
... Show MoreIn this study new derivatives of Schiff bases 5-8, 1, 3-oxazepine 9-16 and tetrazoles 17-19 have been synthesized from the new starting material 1 which has synthesized the reaction of one mole of dichloro acetic acid and two moles of thiophenol, the esters 2-3 were synthesized from the reaction of compound 1 with methanol or ethanol respectively in the presence of H2SO4 as catalyst then 2, 2-dithiophenylaceto Hydrazide 4 were synthesized from the reaction of 2 or 3 with hydrazine hydrate 80%, Schiff bases 5-8 were synthesized from the reaction of 4 with appropriate aldehyde or ketone. Treatment of Schiff bases with maleic and phathalic anhydride in dry benzene to give 1, 3-oxazepen derivatives 9-16 and with sodium azide in tetrahydrofuran
... Show MoreThe goal of the current study was to investigate the effects of curcumin in both formulas (supplement and standard), zinc, and then use them together to show their effect on the levels of glucose, insulin, insulin resistance (IR), and anti-mullerian hormone (AMH) in the model of female rats with induced polycystic ovary syndrome (PCOS) using 1mg/kg/day of letrozole for 21 days followed by a treatment period of 14 days including different treatments of zinc 30 mg/kg, curcumin standard 200 mg/kg, curcumin supplement 200 mg/kg, (curcumin standard plus zinc), (curcumin Supplement plus zinc) and metformin as a standard treatment. After the treatment, all female rats were sacrificed, and blood samples were collected from the inferior vena cava
... Show MoreBackground: Previous studies about the correlation of genetic polymorphisms in the multigene family of cyto- chrome P450 (CYPs), the effect of tobacco smoking, and the risk of developing cancer have been well in- vestigated in different populations, but not in Iraq. Furthermore, the studies of malignance occurrence re- lationship with cigarette tobacco smoking revealed the presence of strong association, however, little is known about the risk of Waterpipe (WP) tobacco smoking. Thus, determination two important genetic polymorphisms in CYP1A1, a main member of CYPs, among Iraqi men was our first aim. This is the first study that highlights the correlation of CYP1A1 polymorphisms with the risk of lung cancer in Iraq. The second aim was to ev
... Show MoreA total of 165 clinical sample included Urine, Swab wounds and Burns were collected from Baghdad Governorate. Results showed that rate all isolates of E. coli was 50(30.3%) and rate of urine infection was 46(92%) and rate of swab wounds infection 4(8%). Where was diagnostic based on streaked on MacConkey agar, then single colony was transferred to Eosin Methylene Blue (EMB). Identification some of the biochemical test included: Catalase test, Oxidase test, Indole test, Methyl red, Vogues - Proskauer test and Citrate Utilization test. Then confirmed by the Vitek - 2 Compact System. The ability of E.coli isolate to biofilm formation to be studied it is considered one of the most important factors of virulence and has role in causing injury an
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This study aims to identify the degree to which the first cycle teachers use different feedback patterns in the E-learning system, to identify the differences in the degree of use according to specialization, teaching experience, and in-service training in the field of classroom assessment as well as the interaction between them. The study sample consisted of (350) female teachers of the first cycle in the governmental schools in Muscat Governorate for the academic year 2020/2021. The study used a questionnaire containing four different feedback patterns: reinforcement, informative, corrective, and interpretive feedback. The psychometric properties of the questionnaire were verified in terms of validity
... Show MoreThere are many techniques that can be used to estimate the spray quality traits such as the spray coverage, droplet density, droplet count, and droplet diameter. One of the most common techniques is to use water sensitive papers (WSP) as a spray collector on field conditions and analyzing them using several software. However, possible merger of some droplets could occur after they deposit on WSP, and this could affect the accuracy of the results. In this research, image processing technique was used for better estimation of the spray traits, and to overcome the problem of droplet merger. The droplets were classified as non-merged and merged droplets based on their roundness, then the merged droplets were separated based on the average non-m
... Show More<p><strong>Objective: </strong>The aim of our study was to compare between flavonoids and phenolic acids contents of leaves and fruits of <em>Melia azedarach</em> since no phytochemical investigation had done previously in Iraq.</p><p><strong>Methods: </strong>The leaves and fruits of <em>Melia azedarach </em>were extracted by soxhlet using 80% ethanol then the dried extract was suspended in water and fractionated using petroleum ether, chloroform, ethyl acetate, and n-butanol. The n-butanol fraction was hydrolyzed by acid and partitioned with ethyl acetate. The different fractions containing flavonoids and phenolic acids were analyzed by HPLC and HPTLC.</p><
... Show MoreA specific, sensitive and simple method was used for the determination of: vitamin B9 (Folic acid) in pure and pharmaceutical formulations using continuous flow injection analysis. The method is based on formation of ion pair compound between folic acid and ammonium molybdate in an aqueous medium to obtain a gray precipitate complex, using homemade; Ayah-6SX1-ST-2D solar cell CFI Analyzer. Optimum parameters was studied to increase the sensitivity for developed method. The linear range for the calibration graph was 0.01-0.6 mMol.L-1 of vitamin B9 and LOD was 131.994 ng/sample with correlation coefficient ( r ) of 0.9810, RSD% was lower than 0.1%, (n=9) for the determination of vitamin B9 at concentration (0.07and 0.5) mMol.L-1 respectiv
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