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Deep Eutectic Solvents Meet Non-Aqueous Cosolvents: A Modeling and Simulation Perspective-A Tutorial Review.
J Chem Eng Data
January 2025
Department of Chemical and Geological Sciences, University of Cagliari, 09042 Monserrato, Italy.
Deep eutectic solvents (DESs) have recently gained attention due to their tailorable properties and versatile applications in several fields, including green chemistry, pharmaceuticals, and energy storage. Their tunable properties can be enhanced by mixing DESs with cosolvents such as ethanol, acetonitrile, and water. DESs are structurally complex, and molecular modeling techniques, including quantum mechanical calculations and molecular dynamics simulations, play a crucial role in understanding their intricate behavior when mixed with cosolvents.
View Article and Find Full Text PDFMolecular Insights into the Adsorption of Deposit Control Additives from Hydrocarbon Fuels.
Langmuir
January 2025
Department of Mechanical Engineering, Imperial College London, South Kensington Campus, London SW7 2BX, United Kingdom.
Engine deposits can reduce performance and increase emissions, particularly for modern direct-injection fuel delivery systems. Surfactants known as deposit control additives (DCAs) adsorb and self-assemble on the surface of deposit precursors to keep them suspended in the fuel. Here, we show how molecular simulations can be used to virtually screen the ability of surfactants to bind to polyaromatic hydrocarbons, comprising a major class of carbonaceous deposits.
View Article and Find Full Text PDFInfluence of counterions on the thermal and solution properties of strong polyelectrolytes.
Polym Chem
December 2024
Polymer Science, Zernike Institute for Advanced Materials, University of Groningen Nijenborgh 4 9747 AG Groningen The Netherlands
Article Synopsis
- Strong polyelectrolytes are flexible macromolecules that can disperse in water and interact with charged species in various applications, but their controlled synthesis and characterization pose challenges.
- The study focuses on creating strong polyanions using poly(3-isobutoxysulphopropyl methacrylate) by deprotection with iodide salts, yielding polyanions with diverse properties based on counterion size.
- The resulting amphiphilic macromolecules can form micelles in water, maintaining consistent hydrophilic and hydrophobic segments while allowing for varied polyanionic characteristics.
Efficient directional biosynthesis of isoquercitrin from quercetin by CD-2 and its anti-inflammatory activity.
Nat Prod Res
November 2024
Jiangsu Collaborative Innovation Center of Chinese Medicinal Resources Industrialization, Key Laboratory of Chinese Medicinal Resources Recycling Utilization of State Administration of Traditional Chinese Medicine, Nanjing University of Chinese Medicine, China Nanjing Jiangsu.
Isoquercetin, as the sole product, was directionally biosynthesized from quercetin in a non-aqueous system using CD-2 (1 g/L quercetin), and its structure was identified by LC-MS and NMR analysis. CCK8 assays showed no cytotoxicity and good cell proliferation. The anti-inflammatory experiments demonstrated strong inhibition of NO release, transcriptional downregulation of classical effective cellular factors tumour necrosis factor-α, interleukin-6, interleukin-1β, and transcriptional upregulation of interleukin-10 in LPS-induced RAW264.
View Article and Find Full Text PDFSurfactant-assisted biodegradation of nitrobenzene in groundwater by sulfided nano-zero valent iron activated persulfate: Synergistic effect, mechanism, and application.
J Environ Manage
December 2024
Key Laboratory of Subsurface Hydrology and Ecological Effects in Arid Region, Ministry of Education, Chang'an University, Xi'an, 710054, China; Key Laboratory of Eco-hydrology and Water Security in Arid and Semi-arid Regions of Ministry of Water Resources, Chang'an University, Xi'an, 710054, China; Department of Environmental Engineering, School of Water and Environment, Chang'an University, Xi'an, 710054, China. Electronic address:
Groundwater contamination by dense non-aqueous phase liquids (DNAPLs), particularly nitrobenzene, represents a significant environmental challenge due to their chemical stability, persistence, and low solubility. This study aims to develop a synergistic approach for the biodegradation of nitrobenzene in groundwater, leveraging a combined system of Tween 80-assisted solubilization, sulfidized nano-zero valent iron (S-nZVI), and persulfate (PS) activation. The reduction process is facilitated by S-nZVI, while PS activation generates strong oxidizing radicals, and Tween 80 enhances nitrobenzene solubilization, thus improving the overall treatment efficacy.
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