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.
Celiac disease (CD) is an autoimmune disorder characterized by chronic inflammation that essentially affects the small intestine and is caused by eating gluten-containing foods. This study sought to determine gene expression of NLRP3 Inflammasome in peripheral blood of Iraqi CD children using quantitative real-time PCR (qRT-PCR) assay. Thirty children with CD (12 males and 18 females) were enrolled in the study and their age range was 3-15 years. The diagnosis of the disease was confirmed by serological examinations and intestinal endoscopy. A control sample of 20 age-matched healthy children was also included. The children were stratified for age, gender, body max index (BMI), histological findings, and marsh classification. Furthe
... Show MoreObjective: The purpose of this study was to determine the association between caries related microorganisms in children’s saliva, such as Streptococcus mutans and lactobacilli, and their demographic factors. Methods: This study involved a sample of 135, both sexes with an age range between 3 and 10 years. Unstimulated saliva was obtained and diluted in normal saline. Saliva was then placed in selective media. Salivaris agar was used for mutans streptococci while Rogosa agar for lactobacilli. After incubation, Streptococcus mutans counting of CFU (colony forming units) with morphology characterization and numbers of CFU per milliliter of saliva for lactobacilli. Demographic factors information was collected using a questionnaire.
... Show MoreSeveral studies have indicated that more than 600 cities in the world (intermas of rapid growth and development) will generate about 60% of international economic growth between 2010 and 2025 . by 2025 , 66% of the worlds population will live in urban areas the management of cities will face challenges that accompany this increase in the population which requires preparing to face these challenges and problems and the need to provide the aim of the research to know the readiness of Baghdad city to implement the strategies of urban management throught on asmple representing the ( Advisiry group for the comprechnsive development plan for the city of Baghdad 2030 and its supporters ) in the municipality of Baghdad and the number of
... Show MoreThis research studies the influence of water source on the compressive strength of high strength concrete. Four types of water source were adopted in both mixing and curing process these are river, tap, well and drainage water (all from Iraq-Diyala governorate). Chemical analysis was carried out for all types of the used water including (pH, total dissolved solids (TDS), Turbidity, chloride, total suspended solid (TSS), and sulfates). Depending on the chemical analysis results, it was found that for all adopted sources the chemical compositions was within the ASTM C 1602/C 1602M-04 limits and can be satisfactorily used in concrete mixtures. Mixture of high strength concrete for compressive strength of (60 MPa) was designed and checked using
... Show MoreIn this study 737 stool specimens were collected from people attending some primary health care centres and hospitals in North of Baghdad, during the period from beginning of April 2009 till the end of March 2010. Different factors were examined to be related with the prevalence of Cryptosporidiosis which were (number of family member, travelling history, source of drinking water and domestic animal present). Significant relations (p≤0.05) were observed between infection rate and the following factor: -Number of family member: The high percentage of Cryptosporidium spp positive cases were seen in families composed of (15-19) and (more than 20) individual which were 28.32% and 16.37% respectively when compared with other family clusters -T
... Show MoreBackground: Abdominoplasty is one of the commonest surgical procedures that performed for those patients who had skin laxity, strive and muscle rectur diastasis. Combined using of liposuction and abdominoplasty it can give better result than traditional abdominoplasty with fear complications. Patient and Method: A total number of 25 female patients with age ranging between 27-55 years were underwent lipoabdominoplasty. With extensive liposuction of abdominal wall and selective undermining together with muscle plication. All of our patients had body mass index more than 30. Patients satisfaction and complication were documented postoperatively. Result: All of our patients had no Major complications and the postoperative period passed unevent
... Show MoreA theoretical study by using computer model is presented to study the energy characteristics of the vibrational – rotational levels as a function of the vibrational and rotational quantum number, respectively. The calculations were based on the basis of a multilevel model taking into account the non-equilibrium population of the rotational levels. The computational investigation has been performed to examine the vibrational-rotational characteristics of some hydrogen halides chemical laser molecules. This program takes into account the various molecules of chemical lasers such as, Hydrogen Fluoride (HF), Deuterium Fluoride (DF), Hydrogen Chloride (HCl), and Deuterium Chloride (DCl). The practical difficulties associated with this
... Show MoreBackground: The treatment of articular cartilage defects is one of the most clinical challeng for orthopedic surgeons. Articular cartilage is a highly organized tissue with complex biomechanical properties and substantial durability. However, it has a poor ability for healing, and damage from trauma or degeneration can result in morbidity and functional impairment. debilitating joint pain, dysfunction, and degenerative arthritis Objectives: The purpose of study is to show effectiveness of micro fracture arthroscopy as a method of treatment for such problem . Type of the study: Cros
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