Antioxidant effect of 2–4 xylenol on fuel oxidation in liquid and gas phase over a wide temperature range

Le, Minh Duy; Matrat, Mickaël; Amara, Arij Ben; Foucher, Fabrice; Moreau, Bruno; Yu, Yi; Goussougli, Matieyendou; Fournet, René; Sirjean, Baptiste; Glaude, Pierre‐Alexandre

doi:10.1016/j.fuproc.2022.107414

Cited by 6 publications

(3 citation statements)

References 44 publications

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“…Phenols are a class of odorous compounds mainly present in plant essential oils that is attracting increasing scientific and applicative interest. Their use is extremely widespread, ranging from antimicrobials and antivirals to cancer treatments and antioxidants also adopted in fuels [ 1 , 2 ]. Native compounds are exploited in the biomedical field for their ability to interact with cell membranes, provoking cell death without triggering a specific pathway [ 3 , 4 , 5 ].…”

Section: Introductionmentioning

confidence: 99%

An Accurate Approach for Computational pKa Determination of Phenolic Compounds

et al. 2022

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Computational chemistry is a valuable tool, as it allows for in silico prediction of key parameters of novel compounds, such as pKa. In the framework of computational pKa determination, the literature offers several approaches based on different level of theories, functionals and continuum solvation models. However, correction factors are often used to provide reliable models that adequately predict pKa. In this work, an accurate protocol based on a direct approach is proposed for computing phenols pKa. Importantly, this methodology does not require the use of correction factors or mathematical fitting, making it highly practical, easy to use and fast. Above all, DFT calculations performed in the presence two explicit water molecules using CAM-B3LYP functional with 6-311G+dp basis set and a solvation model based on density (SMD) led to accurate pKa values. In particular, calculations performed on a series of 13 differently substituted phenols provided reliable results, with a mean absolute error of 0.3. Furthermore, the model achieves accurate results with -CN and -NO2 substituents, which are usually excluded from computational pKa studies, enabling easy and reliable pKa determination in a wide range of phenols.

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Section: Introductionmentioning

confidence: 99%

An Accurate Approach for Computational pKa Determination of Phenolic Compounds

et al. 2022

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“…During the stage of chain propagation, the H atom from the phenolic hydroxyl group of the antioxidant combines with the generated peroxide radical ROO•, forming hydroperoxide ROOH (i.e., a stable radical). Furthermore, it combines with the radical (generated in the stage of chain propagation) and forms a stable compound, leading to termination of the reaction. − The chemical reactions are as follows: ArOH + ROO• → ROOH + ArO• ArO• + ROO• → ROOArO ArO• + R• → ArOR …”

Section: Introductionmentioning

confidence: 99%

Antimigration Polypropylene Antioxidants: A Review

Li,

Zhang,

Jiang

et al. 2024

Ind. Eng. Chem. Res.

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Hindered phenolic antioxidants have been extensively recognized and applied to boost the heat resistance and oxidative aging performance of poly(propylene) (PP) composites. Low-molecular-weight antioxidants are easy to volatilize, migrate, and be extracted from PP or PP-based products, which can directly reduce the antithermal oxidative aging effect of PP and its composites, and it can contaminate food or drugs under its packaging. The design of an efficient and durable antioxidant with antimigration performance has drawn the attention of researchers. Currently, three main approaches are explored: (I) enhancement of molecular weight, that is, high molecular weight of antioxidants can stimulate the structure stability and the resistance toward migration; (II) inorganic immobilization, which involves immobilizing the antioxidants on inorganic substrate to enhance the dispersion and the antimigration performance; and (III) intercalation-mediated assembly, which involved intercalating low-molecular-weight antioxidants into the interlayer region of a layered host to boost antimigration performance based on the host–guest interaction.

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“…For instance, antioxidants prevent the oxidation of fuels and polymerization of gasoline, which leads to the formation of engine-fouling residues. 31 Also, they prevent photooxidative degradation as well as the loss of strength and flexibility in polymeric materials such as rubber and polyolefins especially polyethylene. 32 On the other hand, antioxidant enzymes are heavily used in industrial applications as well.…”

Section: Applications Of Antioxidantsmentioning

confidence: 99%

Systematic Design of Antioxidant Hybrid Biocatalysts Based on Inorganic Nanozymes and Polystyrene Latex Beads

Alsharif

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Antioxidant effect of 2–4 xylenol on fuel oxidation in liquid and gas phase over a wide temperature range

Cited by 6 publications

References 44 publications

An Accurate Approach for Computational pKa Determination of Phenolic Compounds

An Accurate Approach for Computational pKa Determination of Phenolic Compounds

Antimigration Polypropylene Antioxidants: A Review

Systematic Design of Antioxidant Hybrid Biocatalysts Based on Inorganic Nanozymes and Polystyrene Latex Beads

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