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.
In this research we prepared PbS thin films with vacuum thermo evaporation process and chemical spray pyrolysis. Structure properties were studied for PbS thin films through (XRD) measurement. PbS thin films growth appear as Polycrystalline cubic and sharp peak with directional (200) then calculated Lattice constant (a) and the values are (5.9358)Ã… for (PbS) films prepared by thermo evaporation , (2.978-5.969 Ã…) for films prepared by chemical spray pyrolysis at temperature degree (553K , 573K) sequence .Then it was found that the grain size for (PbS) thin films prepared by thermo evaporation is (335.81)Ã… while the grai
... Show MoreThe current research deals with the specificity of the interior design of the classes of art education in the schools of excellence for the province of Muthanna and its center of the city of Samawah. In the first chapter، the problem of research was determined by the lack of internal spaces of the classes of art education to designs that meet the requirements and needs of students in these educational stages. The importance of the research in being an addition to knowledge in the field of interior design and engineering department of the general directorates of the Ministry of Education. The objectives of the research were determined through.
- Identifying the reality of the halls of art education for sch
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This research studies the effect of addition of some nanoparticles
(MgO, CuO) and grain size (30,40nm) on some physical properties
(impact strength, hardness and thermal conductivity) for a matrix
blend of epoxy resin with SBR rubber. Hand –Lay up method was
used to prepare the samples. All samples were immersed in water for
9 weeks.
The Results showed decreased in the values of impact strength and
hardness but increased the coefficient of thermal conductivity.
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ABSTRACTBackground : Acne vulgaris is a
common skin disease, affecting more than 85% of
adolescents and often continuing into adulthood.
People between 11 and 30 years of age and up to
5% of older adults. For most patients acne remains
a nuisance with occasional flares of unsightly
comedones, pustules and nodules. For other less
fortunate persons, the sever inflammatory response
to Propionibacterium acnes (P.acnes) results in
permanent
Methods: Disfiguring scars. (1, 2) Stigmata of sever
acne cane lead to social ostracism, withdrawal
from society and severe psychologic
depression (1-4).
Result Pathogenesis of acne Traditionally, acne
has been thought of as a multifactorial disease of
the fo
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The self-awareness interactions reflects with emotions,assess the child in respect to its relations with the social standards; they are not merely simply reactions , but rather they connect with his moral behavior and other 's thinks. When the self- awareness gets developed with emotions within the child , the latter become highly sensitive, causing him prone to be blamed . AS a result , the children test the self –awareness interactions with emotions and in age 3 years , where the self –awareness interactions with emotion clearly link to the self- assessment. The children in stage of kindergarten could not describe the self-awareness interactions accurately ; they test it under different circumstances in comparison to the youngest o
... Show MoreResilient polymeric materials such as silicone elastomers are currently used for maxillofacial prostheses construction but the strength of these materials and their clinical performance need to be optimized with the addition of reinforcing fillers. This study investigates the effect of zirconia nanopowder addition on tear strength, tensile strength, elongation at break, Shore A hardness, surface roughness and cytotoxicity of VST-50 maxillofacial silicone. Silicone base was mixed with different amounts (1%, 2% and 3%) of zirconia nanopowder using a vacuum mixer. Silicone without filler was used as control for comparison. Scanning Electron Microscopy and Atomic Force Microscopy were utilized to assess the efficiency of high-shear vacuum mixin
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Background: The effect of garlic extracton fungal
growth and keratinolytic activity was studied in
Trichophytonmentagrophytes as one of the major
etiologic agents of human and animal dermatophytosis
in Baghdad and other parts of the World.
Objective: To investigated an alternative
antidermatophyte with minimum side effects which is
plant based and biodegradable natural product
Methods: Culture conditions for 30 isolates of T.
mentagrophytes isolated from human dermatophytosis
from both sexes with ages of 5-63 years in Central
Medical city for the period July 2009 to October 2009
were cultured on specific solid medium.
Results: The aqueous extract of garlic at various
concentrations inhibited the
The effect of D phase polyamide (PA6)on the rheological properties, Young Modulus and the thermal expansion coefficient of two blends groups (bitumen-polyamide) were tested. The first group was for bitumen-PA6 blends and the second group for bitumen blended with polymer resulted from the crystallization of PA6-formic acid solution in water(PAFW).The obtained results proved that adding both types of polyamide has led to a rise in toughness and softening point temperature while the penetration Index approached -3 after adding the polyamide. So, all these changes make bitumen-polyamide blends more suitable for use in hot climate regions. The blends properties were explained according to the reaction that takes place between the polyamide and
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Abstract
The analysis of Least Squares: LS is often unsuccessful in the case of outliers in the studied phenomena. OLS will lose their properties and then lose the property of Beast Linear Unbiased Estimator (BLUE), because of the Outliers have a bad effect on the phenomenon. To address this problem, new statistical methods have been developed so that they are not easily affected by outliers. These methods are characterized by robustness or (resistance). The Least Trimmed Squares: LTS method was therefore a good alternative to achieving more feasible results and optimization. However, it is possible to assume weights that take into consideration the location of the outliers in the data and det
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