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.
Aim: To evaluate the commercial pure titanium disks that structuring by laser in two design (dot and groove) each one with three different laser scan (5, 15 and 25) and comparing with titanium surface that not subjected to any surface structuring (control) through measuring the wettability test and surface roughness test. Materials and methods: Structuring on the surface of the commercial pure titanium (CP Ti) disks was performed via using fiber laser CNC machine in two design (dot and groove) in three different laser scans (5, 15 and 25), then the structuring disks analyzed with the control group by atomic force microscope and water contact angle test. Results: The results of this study showed that the surface roughness and the wettability
... Show MoreThe aim of this paper is to determine the role of job engagement in the Iraqi Residency Affairs Directorate and its impact on employees, as the job engagement variable based on the Rich’s model included dimensions of cognitive engagement, emotional engagement and physical engagement. This variable has been studied in the Directorate of Residence Affairs which are one of the specialized directorates in the Iraqi Ministry of Interior. This study relied on a questionnaire as a main tool for measuring and collecting data based on the random sampling method . The sample size included 206 individuals among 400 individuals. However, the respondents were 190 whereas the final
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Background: Periodontium mainly exposed to injury by trauma or pathologic diseases, Aloe vera is a plant has many basic ingredients in its extracted gel that acts as wound healing accelerator in addition to that it's safe, and economical and without recordable of side effect. This study aimed is to evaluate the effect of topical application of Aloe vera on expression of syndecan -1 by periodontium tissue. Materials and methods: Thirty six male Albino rats were subjected for periodontium defect by electric scaler on the distal sides of both lower anterior teeth. The animals divided into two groups; control group (without treatment) and the experimental group treated with 1µLAloe vera gel/normal saline. Periodontal healing was examined at
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Abstract Purpose of research: The purpose of the article is to conduct a comparative analysis of the concept and types of puns in the Russian and Arabic languages. The main focus is on identifying similarities and differences in the definition of a pun, as well as analyzing its various types in both languages. The purpose of the study is to understand how puns are used to achieve comic or semantic effect in different cultural contexts. Methods: The study includes an analysis of literature providing information about puns in Russian and Arabic. For comparative analysis, methods were used to compare concepts, definitions and types of puns in both languages. The phonetic, semantic and syntactic aspects of the pun are considered, and cultural f
... Show MoreObjective(s): to assess the factors which are associated with the prolonged prehospital delay of patients with
acute myocardial infarction.
Methodology: A descriptive study was conducted at the Coronary Care unit (CCU) in Al-Yarmok Teaching
Hospital, Ibn AL-Nafis Hospital for Cardiovascular Diseases, AL-Kadumia Teaching Hospital, Baghdad Teaching
Hospital, and AL-Kindy Teaching Hospital during the period of the study from February 2
nd
, 2009 to October 30th
,
2009. A random sample of (160) paƟent who were admiƩed to the hospitals were selected one by one. A
questionnaire was constructed for the purpose of the study, which is comprised of four parts that include (1)
sociodemographic data; (2) prehospital d
As the process of estimate for model and variable selection significant is a crucial process in the semi-parametric modeling At the beginning of the modeling process often At there are many explanatory variables to Avoid the loss of any explanatory elements may be important as a result , the selection of significant variables become necessary , so the process of variable selection is not intended to simplifying model complexity explanation , and also predicting. In this research was to use some of the semi-parametric methods (LASSO-MAVE , MAVE and The proposal method (Adaptive LASSO-MAVE) for variable selection and estimate semi-parametric single index model (SSIM) at the same time .
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In recent decades, tremendous success has been achieved in the advancement of chemical admixtures for Portland cement concrete. Most efforts have concentrated on improving the properties of concrete and studying the factors that influence on these properties. Since the compressive strength is considered a valuable property and is invariably a vital element of the structural design, especially high early strength development which can be provide more benefits in concrete production, such as reducing construction time and labor and saving the formwork and energy. As a matter of fact, it is influenced as a most properties of concrete by several factors including water-cement ratio, cement type and curing methods employed.
Because of acce
Secnidazole was linked with ciprofloxacin as mutual prodrugs to get antibiotics with broader spectrum of activity, improved physicochemical properties and given by single dose to improve patient’s compliance. Furthermore, they provide structural modifications to overcome bacterial adaptation. The structures of the synthesized compounds were confirmed using FT-IR, mass spectrometry, elemental microanalysis (CHNO) and some physiochemical properties. This modification was led to an increase in Log P values for Mutual I (Log P 1.114) and Mutual II (Log P 1.97) compared with its values for Secnidazole (Log P -0.373) and ciprofloxacin (Log P -0.832). The solubility of prodrugs had been determined in different media, Mutual II showed 1
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Chlorine doped SnS have been prepared utilizing chemical spray pyrolysis. The effects of chlorine concentration on the optical constants were studied. It was seen that the transmittance decreased with doping, while reflectance, refractive index, extinction coefficient, real and imaginary parts of dielectric constant were increased as the doping percentage increased. The results show also that the skin depth decrease as the chlorine percentage increased which could be assure that it is transmittance related.
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