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: Mental health problems are reflected and linked to human behavior in many aspects. Medical students are susceptible to a wide variety of events that compromise their mental well-being, social life as well as their academic achievements. AIM: This study aimed to find the impact of social support on medical students’ behavior in Iraq via assessing their depression, anxiety, and stress status. METHODS: A cross-sectional online survey-based study targeted all medical students in Iraq. The employed questionnaires covered mental health status of participants by evaluating their perceptions of depression, anxiety, and stress using. Data were analyzed using the Statistical Analysis System. RESULTS: The study revealed a signifi
... Show More The current research aims at transforming the concept of implication from the rhetoric into the industrial design in order to have a new term (the design implication) in which the industrial designer takes all or part of another's design to imply his design in it and acknowledge that, and if he did not do so, it would be (design theft) parallel to the literary plagiarism.
In order to show the potentials of the industrial design in the production of new formulations of the industrial products forms, as the design is the carrier of language that addresses the recipients, it is possible to use the implication as a the tool of literature in the design and as a design strategy as it is one of the concepts that takes its course in e
In spite of economic importance of sugar cane and sugar beet as they described as industrial crops they still face decreasing rates of production and productivity in Iraq , and their production was not able to satisfy the local industrial demands for sugar . Thus this study aimed at studying and analyzing, production and productivity of sugar cane and sugar beet in Iraq and this has been done by using non serial data that can be obtained from official offices in Iraq . The area and production of sugar cane in Iraq recorded positive annual growth rates during 1970- 1978 which were 6% and 5% consequently , while the productivity of sugar cane recorded at the same duration of time negative annual growth rate which was 1% , while they recorded
... Show MoreZinc is one of the essential trace elements, it plays a key role in many biochemical and functional processes. It is less harmful than many other minerals, in the case of exposure to high doses of zinc, poisoning occurs, and this poisoning may mostly result from the accidental ingestion of household products containing zinc or nutritional supplements, this study was conducted to find out the effects of zinc on the concentration of amino acid. A total of 30 adult white mouse males were taken and divided into three groups; the first group (control) of 10 mice taken with distilled water for 30 days, the second group includes 10 mice that were dose with Zn drug concentration of 50 mg/kg/day for 30 days, the third group includes 10 mice that wer
... Show MoreIn the last few years, there have been a lot of changes in the economy, society, and the environment. This has led to much competition between companies, directly and indirectly affecting production and marketing processes. Most companies are trying to cut production and manufacturing costs by using modern cost techniques such as product life cycle costing and Continuous Improvement (Kaizen) technology, in the method of measuring production costs or service costs, and the need for internal control to keep an eye on how these technologies are being used and how well they work. And to find out the effect of internal control on the implementation of costing techniques in Iraqi companies, 64 questionnaires were given to people who work in the i
... Show MoreThe study of topography most important studies and depth of any literary or artistic text and occupy the thinking of many who work in art at generally. There is hardly any film scenario from description in general of the indispensable elements of the composition and place one. So the place starts form since the scriptwriter begins to view the result of the description begins to feature the emergence of there are simple operations in the scenario soon to receive growth as a final achievement in the film. The description of the place begins to take on an allegorical character as a language version in the script, soon translated into another language, the language of the picture. Which in turn complement the creative ring of cinematic art a
... Show MoreThe design studies, especially in their contemporary stages, have not been isolated from the subjects that underpin advanced ideas in the field of technical treatments that enrich and improve the social life of users through those technological innovations that have enhanced and changed life styles, Especially in the field of general institutional techniques, including cinemas, as the ideal places for people and visitors to this space, which can contribute to the promotion of cultural, social and technical aspects within this millennium. DONC as reflected on the positive communication and communication between the intellectual and cognitive develop individuals, including cultural and technical side of the individual. The first chapter co
... Show MoreThis research is devoted to investigate relationship between both Ultrasonic Pulse Velocity and Rebound Number (Hammer Test) with cube compressive strength and also to study the effect of steel reinforcement on these relationships.
A study was carried out on 32 scale model reinforced concrete elements. Non destructive testing campaign (mainly ultrasonic and rebound hammer tests) made on the same elements. About 72 concrete cubes (15 X 15 X15) were taken from the concrete mixes to check the compressive strength.. Data analyzed.Include the possible correlations between non destructive testing (NDT) and compressive strength (DT) Statistical approach is used for this purpose. A new relationships obtained from correlations results is give
Azo-Schiff base compounds (L1 and L2) have been synthesized from the reaction of m-hydroxy benzoic acid with 1,5-dimethyl-3-[2-(5-methyl-1H-indol-3-yl)-ethylimino]-2-phenyl-2,3- dihydro-1H-pyrazol-4-ylamine and with 3-[2-(1H-indol-3-yl)-ethylimino]-1,5-dimethyl-2-phenyl- 2,3-dihydro-1H-pyrazol-4-ylamine. The free ligands and their complexes were characterized based on elemental analysis, determination of metal, molar conductivity, (1H, 13C) NMR, UV–vis, FT-IR, mass spectra and thermal analysis (TGA). The molar conductance data revealed that all the complexes are non-electrolytes. The study of complex formation via molar ratio in DMF solution has been investigated and results were consistent to those found in the solid complexes with a rat
... Show MorePraise be to God, who started his book with the praise of himself and prayers and peace be upon those who do not have a prophet after him and his family and companions and those who followed them with charity until the Day of Judgment. Either:
The research examines the meanings of the formulas of the increased verbs that were mentioned in Surat Al-Baqara, at the imam of the imams of the Islamic nation, namely, Al-Fakhri Al-Razi (d. 606 AH), may God Almighty have mercy on him. With the imams of Quranic scholars.