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.
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The paper discusses the lack of a uniform definition of politeness due to the constant tension between its universality and language specificity, and argues that some of the theoretical debate could be resolved if the distinction between politeness as a commonsense notion and politeness as a theoretical construct were clearly addressed and acknowledged in the research.
The title takes its realistic connotations with its symbols, slogans and historical extensions in Iraq, also, the repercussions of the organic crisis that afflicted it for almost half a century, especially after the abortion of the July 14 Revolution and the spread of the culture of weapons, violence and death that we are living in Iraq nowadays.
The topic is suitable for critical analytical studies carried out by specialists in scientific and academic research centers and cultural institutions because they have an important feasibility at the strategic cultural level in Iraq, the Middle East and the world.
Research in Iraq has fallen to the extreme and is no longer effective, to the extent that it represents a severe cri
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Current research strives to achieve the following aims:
- Develop a scale for dominant values of Tikrit university students.
- Measuring the dominant of Tikrit university students.
- Identifying the significant differences among dominant values of Tikrit university students according to(sex, specialty, time).
- Measuring the dominant values of each one of the six fields of the scale.
- Identifying the differences in dominant values of each field according to the sex variables.
The current research has limi
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The objective of the research is to identify the nature of voluntary disclosure of insurance services and its impact on the financial performance of Iraqi insurance companies by knowing the relationship between increasing disclosure of financial services and financial performance indicators of insurance companies.In order to achieve this objective, the research was applied to a sample of the Iraqi insurance companies listed in the Iraqi Stock Exchange (Al Amin Insurance Company, Al Ahlia Insurance, Dar Al Salam Insurance, Gulf Insurance, Al Hamra Insurance) and based on their published financial statements (2014-2015) ) And by analyzing the sample lists were connected to the research objectives.The main conclusion of the study is that in
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ABSTRACT: Polypyrrole and polypyrrole / silver nanocomposites were fabricated by in-situ polymerization employing Ammonium Persulphate as an oxidizing agent. Nanocomposites were synthesized by combining polypyrrole and silver nanoparticles in various weight percentages (0.1%, 0.5%, 3%, 5% and 7% wt.). Crystallographic data were collected using X-ray diffraction. PPy particles were found to have an orthorhombic symmetry. In contrast, PPy/Ag nanocomposites were reported to have monoclinic structure. The crystallite size was determined by XRD using Scherrer equation and considered to be within 49 nm range. DC conductivity of pelletized samples was evaluated in the temperature range of 323.15k to 453.15k. The conductiv
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The derivatives formed after the successive acetylation, esterification and nitration reactions to cholic, deoxycholic, and taurocholic acids were identified to be of the following general strucure: Colt, Where RI=NO3, OH, 0=, or CH3COO. R2=H, NO3, OH, 0-=, or CH3COO. R3=H, NO3,01-1, 0=, or CH3COO. R4=OH, NH(CH2)2S03Na, NH(CH2)2S03H, or OMe. By using U.V-visible and I.R spectrophotometry . The number of hydroxyl groups was determined, purity was checked from T.L.C, Most of these derivatives will find pharmaceutical application.
Pore volume, pore diameter, and pore volume distribution of three of Iraqi natural clay deposites were measured using mercury intrusion porosimetry .The clays are white kaolin, colored kaolin, and bentonite .The results showed that the variation of the pore area of the clay deposites followed the following order :- Coloured Kaolin > White Kaolin > Bentonite While the pore volume may be arranged as in the following sequence:- White Kaolin > Coloured Kaolin >Bentonite Also , Bentonite exhibits the narrow range pore size distribution than the white and coloured kaolin.
This paper deals with the nonlinear large-angle bending dynamic analysis of curved beams which investigated by modeling wave’s transmission along curved members. The approach depends on the wave propagation in one-dimensional structural element using the method of characteristics. The method of characteristics (MOC) is found to be a suitable method for idealizing the wave propagation inside structural systems. Timoshenko’s beam theory, which includes transverse shear deformation and rotary inertia effects, is adopted in the analysis. Only geometrical non-linearity is considered in this study and the material is assumed to be linearly elastic. Different boundary conditions and loading cases are examined.
From the results obtai
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