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.
(20)
The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the P
... Show More
(9)
(10)
Rehabilitation robots are widely recognized as vital for restoring motor function in patients with lower-limb impairments. A Modified Fractional-Order Proportional-Integral-Derivative (MFOPID) controller is proposed to improve trajectory tracking of a 2-DoF Lower Limb Rehabilitation Exoskeleton Robot (LLRER). The classical FOPID is augmented with a modified control formulation by which steady-state error is reduced and the transient response is sharpened. Controller gains and fractional orders were tuned offline using a hybrid metaheuristic Improved Elk Herd Optimization hybridized with Grey Wolf and Multi-Verse Optimization algorithms (IElk-GM) so that exploration and exploitation are balanced. Superiority over the classical FOPID
... Show More
(1)
(126)
(118)
Background: Tumor necrosis factor-alpha (TNF-α) and interleukins play important roles in the pathogenesis of rheumatoid arthritis (RA). Genetic research has been employed to find many of the missing connections between genetic risk variations and causal genetic components. Objective: The goal of this study is to look at the genetic variations of TNF-α and interleukins in Iraqi RA patients and see how they relate to disease severity or response to biological therapy. Method: Using specific keywords, the authors conducted a systematic and comprehensive search to identify relevant Iraqi studies examining the genetic variations of TNF-α and interleukins in Iraqi RA patients and how they relate to disease severity or response to biolo
... Show More
(12)
(9)
(8)
(20)
Our study comes up to clarify the role of television in spreading the culture of violence with a child. This study represents one of the important studies that have tried to highlight the impact of these programmes, particularly cartoons, on the child's behaviors, actions and acquired habits.Violence considers a common phenomenon among the people, as the role of the media, particularly TV has a vital role due to its properties, characteristics and its significant impact on different segments and groups in society and in children particularly through exposure to programmes of films.The results of the study have been affected by the rising proportion of females to males, and that the contribution of real life has a big role in the child ac
... Show More
(9)
(10)
Accurate estimation of permeability is essential for reliable reservoir characterization and simulation. However, core data are often limited due to their high cost and operational constraints, leading to significant uncertainty in uncored intervals. This study aims to reduce the dependence on core data for permeability estimation by integrating electrofacies derived from well logs and flow zone indicator analysis in the Mishrif Formation, Nasiriyah oil field. Electrofacies were generated using dynamic clustering based on the log data from 13 wells. This led to the identification of five electrofacies units that represent intervals with similar log responses, formed by merging 75 electrofacies, where flow zone indicators analysis id
... Show More