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 possible effects of COVID-19 vaccines on reproductive health and male fertility in particular have been discussed intensely by the scientific community and the public since their introduction during the pandemic. On news outlets and social media platforms, many claims have been raised regarding the deleterious effects of COVID-19 vaccines on sperm quality without scientific evidence. In response to this emerging conflict, we designed this study to evaluate and assess the effect of the Pfizer-BioNTech mRNA COVID-19 vaccine on male fertility represented by the semen analysis parameters.
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This study aims to investigate the possible role of circulating microRNA-142-3p (miR-142-3p) in the
development of graves disease (GD) and its association with the antibody directed against thyroid
stimulating hormone receptor (TSHR-Ab) production in patients with GD. Forty patients with positive
TSHR-Ab enrolled in this study were divided ,based on treatment, into (22 untreated (newly diagnosed) and
18 treated patients) and based on family history (30 with positive family history and 10 with negative family
history). In addition to forty healthy subjects with sex and age matching as a control group. The expression
level of circulating miR-142-3p was determined by two steps reverse transcription polymerase c
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Changing oil-wet surfaces toward higher water wettability is of key importance in subsurface engineering applications. This includes petroleum recovery from fractured limestone reservoirs, which are typically mixed or oil-wet, resulting in poor productivity as conventional waterflooding techniques are inefficient. A wettability change toward more water-wet would significantly improve oil displacement efficiency, and thus productivity. Another area where such a wettability shift would be highly beneficial is carbon geo-sequestration, where compressed CO2 is pumped underground for storage. It has recently been identified that more water-wet formations can store more CO2. We thus examined how silica based nanofluids can induce such a wettabil
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One of the artificial lightweight aggregates with a wide range of applications is Lightweight Expanded Clay Aggregate. Clay is utilized in the production of light aggregates. Using leftover clay from significant infrastructure development projects to manufacture lightweight aggregates has a favorable environmental impact. This research examines the expanded clay aggregate production process and the impact of processing parameters on its physical and mechanical qualities. It also looks at secondary components that can be used to improve the qualities of concrete with expanded clay aggregates. The effect of the quantity of expanded clay aggregate on the fresh, hardened, and durability qualities of concrete is also studied.
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The electric submersible pump, also known as ESP, is a highly effective artificial lift method widely used in the oil industry due to its ability to deliver higher production rates compared to other artificial lift methods. In principle, ESP is a multistage centrifugal pump that converts kinetic energy into dynamic hydraulic pressure necessary to lift fluids at a higher rate with lower bottomhole pressure, especially in oil wells under certain bottomhole condition fluid, and reservoir characteristics. However, several factors and challenges can complicate the completion and optimum development of ESP deployed wells, which need to be addressed to optimize its performance by maximizing efficiency and minimizing costs and uncertainties. To
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The dynamic response of foundation rest on collapsible soil in dry and soaked states is studied through wide experimental programmed. Gypseous soil from Tikrit governorate area was obtained and subjected to various physical and chemical analysis to determine its properties. Steel rectangular footing (400x200x20) mm is manufactured. The machine is fitted to the footing, then the model machine foundation is placed centrally over the prepared soil layer in steel container (1200x 1000x1000)mm with proper care to maintain the center of gravity of whole system lie in the same vertical line with container.Then, the footing is subjected to vertical harmonic loading using a rotating mass type mechanical oscillator to simulate different dynamic lo
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The aim of this paper is to explore the relationship between sustainability reporting (SR) and corporate reputation (CR) in the context of initial public offering (IPO) companies in the developing market of Malaysia. This study utilises secondary data from 2007 to 2017 derived from the content analysis of the annual reports and Datastream of 139 sampled IPO companies listed on Bursa Malaysia. The study also employs ordinary least squares (OLS) regression. The result shows that CR has a positive association with SR quantity and quality and its dimensions, i.e., society, environmental, employee, and product. This result suggests that IPO companies can use SR practices to improve their CR. Most companies give little attention to SR issues. Mor
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