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.
The accelerating effect of 1,4- phenylenediamine (PDA) additions in 1M hydrochloric acid solution at temperature rang (20-60) C° has been studied by weight losses measurement during ranging time (1-260) h and by following the pb2+ concentration in solution after several times by using Atomic absorption spectroscopy (AAS) . The volume of hydrogen gas involving was followed also in presence and absence of (PDA) in the corrosive solution .Accelerating enhanced by adding (NaCl , NaBr , NaI ) was also investigated.
Background: Dysfunction of sinoatrial node is a set of abnormal rhythms which are resulted from the sinoatrial node malfunction of the sinus node, the chief natural cardiac pacemaker. The common, and occasionally, the single method for treatment of heart arrhythmias was implantation of pacemaker, which reduce symptoms exactly occurs after implantation. Aim: To detect the role of smoking on cardiac electrophysiology parameters in sinus node dysfunction in Iraqi patients such as SNRT and AH. Methods: A cross sectional study, was conducted on 59 patient ranging between 20-50 years old and involving 35 female and 24 male patients, suffering from an unexplained symptoms of sinoatrial node dysfunction (SND). The enrolled participants were gathere
... Show MoreA water resources management for earthen canal/stream is introduced through creating a combination procedure between a field study and the scientific analytical concepts that distinguish the hydraulic problems on this type of stream with using the facilities that are available in HECRAS software; aiming to point the solutions of these problems. Al Mahawil stream is an earthen canal which is subjected to periodic changes in cross sections due to scour, deposition, and incorrect periodic dredging processes due to growth of the Ceratophyllum plants and weeds on the bed and banks of the stream; which affect the characteristics of the flow. This research aims to present a strategy of water resources management through a field study that conducte
... Show MoreAbstract Twelve isolates of bacteria were obtained from samples of different soils and water amended with 100µg/ml of five heavy metals chlorides (i.e: Aluminum Al+2, Iron Fe+2, Lead Pb+2, Mercury Hg+2 and Zinc Zn+2). Four isolates were identified as Bacillus subtilis and B. subtilis (B2) isolate was selected for this study according to their resistance to all five heavy metals chlorides. The ability of B. subtilis (B2) isolate for growing in different concentration of heavy metals chlorides ranging from 200-1200 µg/ml was tested. The highest conc. that B. subtilis (B2) isolate tolerate was 1000 µg/ml for Al+2, Fe+2, Pb+2, and Zn+2and 300 µg/ml for Hg+2 for 24hour. The effect of heavy metals chlorides on bacterial growth for 72 hrs was
... Show MoreObjective: Matrix tablet approach is one of the delivery systems intended for poorly water-soluble drugs, like candesartan cilexetil (CC). CC is a class II drug used for the treatment of hypertension. Methods: Matrix tablets from (F1x to F18z) were prepared in the presence of β‑cyclodextrin. Matrix tablet formulation ensures control release of the drug and higher dissolution by β‑cyclodextrin. Fourier transform infrared spectroscopy (FTIR), and differential scanning calorimetry (DSC) were used to study compatibility. Results: The angle of repose determination showed good flow for most of the formulas, besides having good compressibility. Weight variation test for all formulas showed accepted value. Drug content measurement sho
... Show MoreBackground: Dental caries is generally given the highest priority in national oral health services for adult populations. Yet, there is no study which has explored the impact on quality of life specifically related to dental caries in samples of dental students. The purpose of the current study was to assess the impact of caries experience on quality of life among dental students in three governorates in Iraq. Materials and Methods: This observational study included 1364 dental students aged 18–22 years old, from three governorates. Information on quality of life was obtained from a structured, self-administered questionnaire from the students who were willing to participate in the study. The data was collected, summarized and sta
... Show MoreIntended for getting good estimates with more accurate results, we must choose the appropriate method of estimation. Most of the equations in classical methods are linear equations and finding analytical solutions to such equations is very difficult. Some estimators are inefficient because of problems in solving these equations. In this paper, we will estimate the survival function of censored data by using one of the most important artificial intelligence algorithms that is called the genetic algorithm to get optimal estimates for parameters Weibull distribution with two parameters. This leads to optimal estimates of the survival function. The genetic algorithm is employed in the method of moment, the least squares method and the weighted
... Show MoreCloud computing is the new technological trend for future generations. It represents a new way to use IT resources more efficiently. Cloud computing is one of the most technological models for developing and exploiting infrastructure resources in the world. Under the cloud, the user no longer needs to look for major financing to purchase infrastructure equipment as companies, especially small and medium-sized ones, can get the equipment as a service, rather than buying it as a product. The idea of cloud computing dates back to the sixties of the last century, but this idea did not come into actual application until the beginning of the third millennium, at the hands of technology companies such as Apple, Hp, IBM, which had
... Show MoreThis study included 46 patients with liver hydatid cyst diagnosed clinically and surgically, control group consist of 22 were naïve from infection had been confirmed by specialist. The patients were divided according to the size of the cysts into more and less than 5 cm diameter size, were 33 and 13 respectively. Also it divided into primary and secondary hydatid cyst infection which were 30 and 16 respectively. The role of immunological response against hydatid cyst parasite, showed a significant increased in humoral immunoglobulins (IgG, IgA, IgM and IgE) which were significantly higher in the hydatid cyst infection than control. Also significant increased in immunoglobulins in secondary infection than primary infection, beside significa
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