In the present study, direct numerical simulations for smoldering in simplified geometries are performed for multicomponent and dilatable flows. The reactant gas is passing inside an array of permeable and microporous cylinders. The chemical reaction takes place within the grains. For the sake of simplicity, the smoldering is treated as a single step chemical reaction. We define a Darcy-Brinkman model to deal with the multi-scale nature of this problem. Varying the flow rate, and carbon content, we can investigate the response of our model, and try to compare with existing solutions or available experimental investigations. Thus, the ability of the Darcy Brinkman approach to capture such situations of porous particles combustion will be checked. The numerical model sensitivity to the inner grain permeability is also investigated.
Download full-text PDF |
Source |
---|---|
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7575792 | PMC |
http://dx.doi.org/10.3389/fchem.2020.510686 | DOI Listing |
J Med Chem
January 2025
Medicinal Chemistry and Bioinformatics Center, Shanghai Jiao Tong University School of Medicine, Shanghai 200025, China.
Retrosynthesis is a strategy to analyze the synthetic routes for target molecules in medicinal chemistry. However, traditional retrosynthesis predictions performed by chemists and rule-based expert systems struggle to adapt to the vast chemical space of real-world scenarios. Artificial intelligence (AI) has revolutionized retrosynthesis prediction in recent decades, significantly increasing the accuracy and diversity of predictions for target compounds.
View Article and Find Full Text PDFNano Converg
January 2025
Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, 29 Geumgu-gil, Jeongeup-si, Jeolabuk-do, 56212, Republic of Korea.
Metal-oxide thin-film semiconductors have been highlighted as next-generation space semiconductors owing to their excellent radiation hardness based on their dimensional advantages of very low thickness and insensitivity to crystal structure. However, thin-film transistors (TFTs) do not exhibit intrinsic radiation hardness owing to the chemical reactions at the interface exposed to ambient air. In this study, significantly enhanced radiation hardness of AlO-passivated ZnO TFTs against high-energy protons with energies of up to 100 MeV is obtained owing to the passivation layer blocking interactions with external reactants, thereby maintaining the chemical stability of the thin-film semiconductor.
View Article and Find Full Text PDFJ Mol Model
January 2025
School of Chemistry and Chemical Engineering, Xian Yang Normal University, Xian Yang, China.
Context: This study investigates the reaction mechanism of luteolin with selenium dioxide in ethanol. Through a detailed search for transition states and thermodynamic energy calculations, it was found that the reaction proceeds via two possible pathways, leading to the formation of products P1 and P2, respectively. A common feature of both pathways is that the first elementary step results in the formation of the intermediate INT1.
View Article and Find Full Text PDFJ Mol Model
January 2025
College of Chemical Engineering, Fuzhou University, Fuzhou, 350116, People's Republic of China.
Context: The rotating arc plasma technique for the synthesis of nitrogen-doped graphene capitalizes on the distinctive attributes of plasma, presenting a straightforward, efficient, and catalyst-free strategy for the production of nitrogen-doped graphene. However, experimental outcomes generally fail to elucidate the atomic-level mechanism behind this process. Our research utilizes molecular dynamics simulations to explore theoretically the formation of radicals during the plasma-driven reaction between methane (CH₄) and nitrogen (N₂).
View Article and Find Full Text PDFJ Org Chem
January 2025
Technical Institute of Fluorochemistry (TIF), School of Chemistry and Molecular Engineering, Nanjing Tech University, Nanjing 211816, China.
The direct cross-couplings of aryl nonaflates with aryl bromides could be successfully accomplished by utilizing nickel as the catalyst, magnesium as the metal mediator, and lithium chloride as the additive. The reactions proceeded efficiently in THF at room temperature to produce the desired biaryls in moderate to good yields, showing both a reasonable substrate scope and functional group tolerance. Additionally, an equally good performance could be realized when the reaction was subjected to scale-up synthesis.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!