The extraction, processing, and utilization of petroleum often results in the release of diverse hydrocarbon pollutants into the environment, leading to severe ecological and health implications. Herein, the adsorption and separation of ethane (EAN), ethene (EEN), ethyne (EYN), and benzene (BZN) fractions of paraffin, olefin, acetylene, and aromatic petroleum hydrocarbons were investigated via the catalytically engineered nickel group transition metals; nickel (Ni), palladium (Pd), and platinum (Pt). These transition metals were coordinated on Germanium-doped graphitic carbon nitride (Ge@g-CN) nanostructures, and the behavior of the systems was studied through Kohn-Sham density functional theory (KS-DFT) with the B3LYP-D3(BJ)/Def2-SVP computational method. The adsorption of petroleum hydrocarbons decreased in the order Ge_Ni@CN > Ge_Pd@CN > Ge_Pt@CNGe_Pt@CN. These results showed that the coordination of Ni, Pd, and Pt within Ge@CN improved the separation of petroleum hydrocarbons.
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http://dx.doi.org/10.1016/j.heliyon.2024.e38483 | DOI Listing |
Nat Commun
January 2025
Department of Chemistry, City University of Hong Kong, Kowloon, Hong Kong, China.
Prussian blue analogs (PBAs), as a classical kind of microporous materials, have attracted substantial interests considering their well-defined framework structures, unique physicochemical properties and low cost. However, PBAs typically adopt cubic structure that features small pore size and low specific surface area, which greatly limits their practical applications in various fields ranging from gas adsorption/separation to energy conversion/storage and biomedical treatments. Here we report the facile and general synthesis of unconventional hexagonal open PBA structures.
View Article and Find Full Text PDFJ Food Drug Anal
December 2024
Division of Research and Analysis, Taiwan Food and Drug Administration, Ministry of Health and Welfare, No.161-2, Kunyang St, Nangang District, Taipei City 11561, Taiwan, R.O.C.
Polycyclic aromatic hydrocarbons (PAHs) are primarily generated through the incomplete combustion or pyrolysis of organic materials in various industrial processes. Foods may become contaminated with environmental PAHs found in air, soil, or water, or through industrial food processing methods such as smoking, roasting, drying, and grilling. The Ministry of Health and Welfare in Taiwan has established maximum levels for benzo[a]pyrene (BaP) and indicative values for BaP as well as PAH4 (the sum of benz[a]anthracene, chrysene, benzo[b]fluoranthene, and benzo[a]pyrene) in foods as operational guidelines.
View Article and Find Full Text PDFJ Mol Model
January 2025
Laboratorio de Química Teórica Computacional (QTC), Facultad de Química y de Farmacia, Pontificia Universidad Católica de Chile, Avenida Vicuña Mackenna 4860, 7820436, Santiago de Chile, Chile.
Context: Dopamine -monooxygenase (D M) is an essential enzyme in the organism that regioselectively converts dopamine into R-norepinephrine, the key step of the reaction, studied in this paper, is a hydrogen atom transfer (HAT) from dopamine to a superoxo complex on D M, forming a hydroperoxo intermediate and dopamine radical. It was found that the formation of a hydrogen bond between dopamine and the D M catalyst strengthens the substrate-enzyme interaction and facilitates the HAT which takes place selectively to give the desired enantiomeric form of the product. Six reactions leading to the hydroperoxo intermediate were analyzed in detail using theoretical and computational tools in order to identify the most probable reaction mechanism.
View Article and Find Full Text PDFSci Rep
January 2025
Young Researchers and Elite Club, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran.
Precise estimation of rock petrophysical parameters are seriously important for the reliable computation of hydrocarbon in place in the underground formations. Therefore, accurately estimation rock saturation exponent is necessary in this regard. In this communication, we aim to develop intelligent data-driven models of decision tree, random forest, ensemble learning, adaptive boosting, support vector machine and multilayer perceptron artificial neural network to predict rock saturation exponent parameter in terms of rock absolute permeability, porosity, resistivity index, true resistivity, and water saturation based on acquired 1041 field data.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Chemistry, University of Massachusetts Boston, 100 Morrissey Blvd, Boston, MA, 02125, USA.
Oxidative stress, associated with excessive production of reactive oxygen and nitrogen species (ROS, RNS), contributes to the development and progression of many ailments, such as aging, cardiovascular diseases, Alzheimer's disease, Parkinson's disease, diabetes, cancer, preeclampsia or multiple sclerosis. While phenols and polyphenols are the most studied antioxidants structurally similar compounds such as anilines or thiophenols are sporadically analyzed despite their radical scavenging potential. This work assesses the impact of structural features of phenols and thiophenols on their antioxidant activity.
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