Computational study of oxidation mechanism of mineral green pigments
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04718-z
Abstract: The molecular structures, electronic properties, and the UV–vis absorption spectra of the oxides of mineral green pigment (MGP) have been theoretically calculated by using the density-functional theory (DFT) method. Our results reveal that the ground-state… read more here.
Keywords: oxidation mechanism; computational study; mineral green; mechanism mineral ... See more keywords
Oxidation mechanism of molten Al–5Mg–2Si–Mn alloy
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Materials Science"
DOI: 10.1007/s10853-020-04874-2
Abstract: Abstract The oxidation mechanism for the molten surface of Al–5Mg–2Si–Mn alloy was studied. The results show that the oxide layer contains MgO, Al 2 O 3 , MgAl 2 O 4 , BeO and SiO… read more here.
Keywords: temperature; oxidation mechanism; oxidation; layer ... See more keywords
The oxidation mechanism of 3,4-dihydroxy-2-butanone in the aqueous phase for secondary organic aerosols formation
Sign Up to like & getrecommendations! Published in 2020 at "Atmospheric Environment"
DOI: 10.1016/j.atmosenv.2019.117110
Abstract: Abstract 3,4-dihydroxy-2-butanone (DHBO) is a major oxidation product of IEPOX and can easily be oxidized in tropospheric aqueous phase. The aqueous oxidation mechanism of DHBO has investigated by DFT and initial reaction rate constants also… read more here.
Keywords: dihydroxy butanone; aqueous phase; oxidation mechanism; oxidation ... See more keywords
Theoretical study on COS oxidation mechanism
Sign Up to like & getrecommendations! Published in 2020 at "Combustion and Flame"
DOI: 10.1016/j.combustflame.2020.07.039
Abstract: Abstract COS is the most abundant sulfur containing compound in the atmosphere that could cause serious adverse effects on human health and environment. Understanding the oxidation mechanism of COS is with great significance in controlling… read more here.
Keywords: oxidation mechanism; oxidation; cos; study ... See more keywords
OH-initiated atmospheric oxidation mechanism of 1-chloropyrene: a theoretical study
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.06.011
Abstract: Abstract The atmospheric oxidation mechanism of 1-chloropyrene (1-ClPy) initiated by OH radical was studied using density functional theory calculations. The molecular structures of all stationary points included in the studied reactions were optimized at the… read more here.
Keywords: mechanism chloropyrene; oxidation mechanism; oxidation; atmospheric oxidation ... See more keywords
Oxidation mechanism of refractory Molybdenum exposed to oxygen-saturated lead-bismuth eutectic at 600 °C
Sign Up to like & getrecommendations! Published in 2021 at "Corrosion Science"
DOI: 10.1016/j.corsci.2020.109132
Abstract: Abstract The oxidation mechanism of refractory Molybdenum exposed to oxygen-saturated lead-bismuth eutectic (LBE) at 600 °C was investigated. The results show a hierarchical structure of multiple corrosion layers. Specifically, a nanostructured tetragonal MoO2 is the… read more here.
Keywords: refractory molybdenum; oxidation mechanism; exposed oxygen; mechanism refractory ... See more keywords
Oxidation mechanism of MAX phases (Ti3AlC2 powders) with and without Sn doping
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DOI: 10.1016/j.corsci.2020.109197
Abstract: Abstract The oxidation behaviors of Ti3AlC2 and Ti3Al0.8Sn0.2C2 powders in air over the temperature range from 450 to 900 ℃ have been comprehensively compared. First-principles calculations suggest that Sn doping can decrease the oxidation resistance… read more here.
Keywords: ti3alc2 powders; oxidation mechanism; oxidation; max phases ... See more keywords
Atomic level insights into the Ti2AlC oxidation mechanism by the combination of density functional theory and ab initio molecular dynamics calculations
Sign Up to like & getrecommendations! Published in 2021 at "Corrosion Science"
DOI: 10.1016/j.corsci.2021.109756
Abstract: Abstract Ti2AlC oxidation mechanism was investigated by density functional theory (DFT) and ab initio molecular dynamics (AIMD). DFT results showed that the most stable adsorption site was HCP hollow sites, followed by FCC. O atom… read more here.
Keywords: initio molecular; density functional; ti2alc oxidation; molecular dynamics ... See more keywords
Alkali-oxygen oxidation mechanism for producing benzene carboxylic acids from lignite: Experimental and molecular modelling studies
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DOI: 10.1016/j.fuel.2020.118652
Abstract: Abstract Alkali-oxygen oxidation of lignite is a potential route to produce high-value carboxylic acids, especially benzene carboxylic acids. However, this method leads to an unfavorably large consumption of inorganic alkali and a loss of more… read more here.
Keywords: oxidation mechanism; oxidation; carboxylic acids; oxygen oxidation ... See more keywords
Oxidation mechanism and kinetics of SiBCN/HfC ceramic composites at high temperatures
Sign Up to like & getrecommendations! Published in 2020 at "Journal of materials research and technology"
DOI: 10.1016/j.jmrt.2019.12.060
Abstract: Abstract SiBCN/HfC ceramic composites were obtained via mechanical alloying and hot-press sintering. We evaluated the high-temperature oxidation resistance of the SiBCN/HfC ceramic composites after heat treatments at 1500 and 1750 °C in static air. The SiBCN/HfC… read more here.
Keywords: sibcn hfc; ceramic composites; oxidation mechanism; hfc ceramic ... See more keywords
The Oxidation Mechanism of Flavan-3-ols by an Enzymatic Reaction Using Liquid Chromatography-Mass Spectrometry-Based Metabolomics Combined with Captured o-Quinone Intermediates of Flavan-3-ols by o-Phenylenediamine.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.2c01416
Abstract: During the enzymatic oxidation of black tea, flavan-3-ols undergo a complicated chemical transformation and generate theaflavins and thearubigins. So far, the oxidation mechanism of flavan-3-ols has not been clarified. Liquid chromatography-tandem mass spectrometry-based metabolomics combined… read more here.
Keywords: oxidation; mechanism flavan; oxidation mechanism; liquid chromatography ... See more keywords