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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One of the most powerful tools for any stellar dynamics is the N-body simulation. In an N-body simulation the motion of N particles is followed under their mutual gravitational attraction. In this paper the gravitational N-body simulation is described to investigate Newtonian and non- Newtonian (modified Newtonian dynamics) interaction between the stars of spiral galaxies. It is shown that standard Newtonian interaction requires dark matter to produce the flat rotational curves of the systems under consideration, while modified Newtonian dynamics (MOND) theorem provides a flat rotational curve and gives a good agreement with the observed rotation cu |
Abstract 20 patients with osteoarthritis of the knee joint were treated by electrical stimulation in the form of 6 sessions every other day each sessions of diphase fixe (DF) for 4 minutes followed by rest for 4 minutes then treated with a monophase fixe (MF) for 2 minutes. By clinical & statistical analysis ( P value < 0.05) we conclude that the electrical stimulation is effective as one method in the treatment of osteoarthritis.
Assessment the actual accuracy of laboratory devices prior to first use is very important to know the capabilities of such devices and employ them in multiple domains. As the manual of the device provides information and values in laboratory conditions for the accuracy of these devices, thus the actual evaluation process is necessary.
In this paper, the accuracy of laser scanner (stonex X-300) cameras were evaluated, so that those cameras attached to the device and lead supporting role in it. This is particularly because the device manual did not contain sufficient information about those cameras.
To know the accuracy when using these cameras in close range photogrammetry, laser scanning (stonex X-300) de
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Recycling process presents a sustainable pavement by using the old materials that could be milled, mixed with virgin materials and recycling agents to produce recycled mixtures. The objective of this study is to evaluate the impact of water on recycled asphalt concrete mixtures, and the effect of the inclusion of old materials into recycled mixtures on the resistance of water damage. A total of 54 Marshall Specimens and 54 compressive strength specimens of (virgin, recycled, and aged asphalt concrete mixtures) had been prepared, and subjected to Tensile Strength Ratio test, and Index of Retained Strength test. Four types of recycling agents (used oil, oil + crumb rubber, soft grade asphalt cement, and asphalt cement + Su
... Show MoreThe research current (Comment formal for Hruvijat in contemporary Iraqi porcelain). In an attempt to study the Arab character that inspired the Iraqi artist of all intellectual its terms of reference and stylistic by taking advantage of the cultural heritage and the rebuilding of the character to create a system ride of relationships that focus on structural body ceramic body ideas and multiple implications are invested in the structural fabric of the products of contemporary ceramic .vdila for ways to achieve and processing techniques and transmission of functional specificity (blogging) and cosmetic particularly to semantics derive from the content and expresses itself templates ceramic raw materials and by building works of art in pla
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Our aim of this research is to find the results of numerical solution of Volterra linear integral equation of the second kind using numerical methods such that Trapezoidal and Simpson's rule. That is to derive some statistical properties expected value, the variance and the correlation coefficient between the numerical and exact solutionâ–¡
The problem of the study is concerned with the work of The Iraqi Airways Company in political, economic, and social environment that suffers instability for many years. This has its negative outcomes regarding its decisions of providing services to its markets and customers as a result of the orientations, behavior, and marketing values the company management adopted. The aim of this study is to investigate the marketing philosophy adopted by the management and to identify the extent it suits the materialistic and the human capacities of the company and its current environmental circumstances within the marketing culture common to the thoughts and behaviors of the management and their employees. And in order to achiev
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Background: Tumor associated tissue eosinophilia (TATE) has been described in a variety of neoplasms. In regard to squamous cell carcinoma, some studies worldwide done to assess stromal eosinophilia in oral and cervical squamous cell carcinoma. The objectives of this study is to evaluate the association of stromal eosinophilic infiltration of cutaneous squamous cell carcinoma and to detect the significance of this association.
Aim of the study
The aim of our study is to establish the relationship between the degree of stromal eosinophilia and the level of invasion and the histological grade in cutaneous squamous cell carcinoma.
Methods: In this retrospective study
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A real method of predication brake pad wear ,could lead to substantiol economies of time and money. This paper describes how such a procedure has been used and gives the results to establish is reliability by comparing the predicted wear with that which actually occurs in an existing service. The experimental work was carried out on three different commercial samples ,tested under different operation conditions (speed,load,time...etc)using a test ring especially modified for this purpose. Abrasive wear is mainly studied , since it is the type of wear that takes place in such arrangements. Samples wear tested in presences of sand or mud between the mating surfaces under different operational conditions of speed, load and braking time .Mec
... Show MoreThe cartographic representation of geographical phenomenon considers the essential base in geographical analysis since as it supports the vertical house which is apartment houses consist of apartments which represent civil phenomenon , the aim of this study is to project the rule of cartographic representation methods in geographical analysis and make comparison in economic and social aspects for two approaches , the vertical and construction building methods.
The expand of city horizontally represent a problem in itself because it leads to loss of civil lands and overpass the agricultural lands as a result ,the ratio of habitation of land usage is so large in comparison with another usages of lands of the cities ; therefore ; many co