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.
A potentiostatic study of the behaviour of Inconel (600) in molar sulphuric acid has been carried out over the temperature range 293-313 K. Values have been established for the potentials and current densities of the corrosion, active-passive transition, passivity and transpassive states. For corrosion, the current density (ic) and potential (Ec) have been determined from well-defined Tafel lines. The potential and current density prior to the commencement of passivity have been obtained corresponding respectively to the critical potential (Ecr( and to the current density (icr) for the active-passive transition state. The passive range was defined by the respective potentials and current densities for passive film formation and dissolutio
... Show MoreOver the last two decades, several sustainability assessment methods have developed as key accelerators for the development and improvement of sustainable industrial buildings. Some of these systems, like as LEED or BREEAM, are considered international, whereas others, such as Pearl Rating Systems (PRS), are local. Although they all share similar goals, they can lead to the construction of green buildings or the improvement of the efficiency of existing conventional buildings. Each technique has its structure, certification process, and weighting norms. The inequalities have prompted various questions about whether global assessment systems appropriately consider the country’s national settings. This study aims to compare the Pear
... Show MoreThe human kidney is one of the most important organs in the human body; it performs many functions
and has a great impact on the work of the rest of the organs. Among the most important possible treatments is
dialysis, which works as an external artificial kidney, and several studies have worked to enhance the
mechanism of dialysate flow and improve the permeability of its membrane. This study introduces a new
numerical model based on previous research discussing the variations in the concentrations of sodium,
potassium, and urea in the extracellular area in the blood during hemodialysis. We simulated the differential
equations related to mass transfer diffusion and we developed the model in MATLAB Simu
Orthodontic treatment has two major problems: being lengthy and costly procedure. The present study was designed to evaluate the clinical efficacy of locally injected vitamin D3 Keywords: Orthodontic, Calcitriol, Local injection, OTM (calcitriol) in accelerating orthodontic teeth movement (OTM) and reducing treatment time and cost in humans. The study was performed on 15 Iraqi adult orthodontic patients within the age range 17-28 years, they are randomly allocated into three groups, each of five patients and treated with either 15 pg, 25 pg, or 40 pg/0.2ml calcitriol diluted with 10% dimethylsulfoxide (DMSO). The maxillary arch of every patient was divided into control (right) and experimental (left) sides. In addition to force application,
... Show MoreThe development of technology used in computerized programs is considered on of the most important topics that is responsible for creating tools that can be used in the business environment, the audit profession is one of those professions that received this development. In order for this profession to be more effective, there must be a tool based on sound (correct) scientific basis that can be based upon to enhance the quality of auditing. The research also aims to propose a computerized program to plan the auditing process according to the methods appropriate to the working environment in the audit offices and companies in Iraq. The computerized program was applied to the research sample and the hypothesis of the research has been prov
... Show MoreDue to the significance of hospital drinking water, a study was done to assess the water in three hospitals in Baghdad (Al-Yarmouk Teaching Hospital, Ibn Sina Hospital, and Ibn-Al-Nafis Hospital) for its nature and quality, compare it to other hospitals in terms of its physical, chemical, and bacterial specifications, and compare it to international standards. According to Iraqi standards from 2009 and WHO standards from 2011, Chemical factors were measured, which included pH, Total Dissolved Solids (TDS), and Calcium Ion (Ca+2). Reported readings are all within acceptable ranges for drinking water. In contrast, turbidity, total hardness (T.H.), chlorides (Cl-), magnesium (Mg+2), the number of aerobic plates (APC), total coliform (T
... Show MoreThe paper generates a geological model of a giant Middle East oil reservoir, the model constructed based on the field data of 161 wells. The main aim of the paper was to recognize the value of the reservoir to investigate the feasibility of working on the reservoir modeling prior to the final decision of the investment for further development of this oilfield. Well log, deviation survey, 2D/3D interpreted seismic structural maps, facies, and core test were utilized to construct the developed geological model based on comprehensive interpretation and correlation processes using the PETREL platform. The geological model mainly aims to estimate stock-tank oil initially in place of the reservoir. In addition, three scenarios were applie
... Show MoreSamples of gasoline engine oil (SAE 5W20) that had been exposed to various oxidation times were inspected with a UV-Visible (UV-Vis) spectrophotometer to select the best wavelengths and wavelength ranges for distinguishing oxidation times. Engine oil samples were subjected to different thermal oxidation periods of 0, 24, 48, 72, 96, 120, and 144 hours, resulting in a range of total base number (TBN) levels. Each wavelength (190.5 – 849.5 nm) and selected wavelength ranges were evaluated to determine the wavelength or wavelength ranges that could best distinguish among all oxidation times. The best wavelengths and wavelength ranges were analyzed with linear regression to determine the best wavelength or range to predict oxidation t
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