Molecular dynamics simulation of polycyclic aromatic hydrocarbons solvation behavior in supercritical carbon dioxide under different pressure and temperature

Wang, Junying; Guan, Meixin; Zhang, Jie; Jin, Hui

doi:10.1016/j.supflu.2024.106233

The Journal of Supercritical Fluids

2024

DOI: 10.1016/j.supflu.2024.106233

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Molecular dynamics simulation of polycyclic aromatic hydrocarbons solvation behavior in supercritical carbon dioxide under different pressure and temperature

Junying Wang,

Meixin Guan,

Jie Zhang

et al.

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2024

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Cited by 3 publications

References 37 publications

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Investigation of anti‐ozone effects of phenolic natural antiozonants in cis‐1,4‐polybutadiene rubber composites via molecular simulation and experimental validation

Zhao,

Luan,

Han

et al. 2024

J of Applied Polymer Sci

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The large number of unsaturated double bonds contained in the cis‐1,4‐polybutadiene rubber (BR) makes it susceptible to the problem of ozone aging. At this point in the industry, adding a synthetic antiozonant, like N‐(1,3‐dimethylbutyl)‐N′‐phenyl‐p‐phenylenediamine (6PPD), is the most popular way to delay the rubber ozone aging process. However, several recent studies have shown that 6PPD is hazardous to biological health. In order to find less toxic and environmentally friendly antiozonants, natural antiozonants are considered as rubber additions. Due to some limitations of traditional experimental methods, the structure–property relationship during ozone aging is not studied thoroughly enough from the mechanistic aspect. Therefore, this study will use a combination of molecular simulation and experimental methods to investigate the anti‐ozone effect of three phenolic natural antiozonants in BR. The experimental results show that the anti‐ozone effects were: pterostilbene > flavonol > ferulic acid, which is consistent with the simulation prediction. This study may provide candidates for screening natural antiozonants in the direction of anti‐aging in rubber composites.

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Investigation of anti‐ozone effects of phenolic natural antiozonants in cis‐1,4‐polybutadiene rubber composites via molecular simulation and experimental validation

Zhao,

Luan,

Han

et al. 2024

J of Applied Polymer Sci

View full text Add to dashboard Cite

show abstract

Molecular dynamics simulation of solvation behavior and thickening properties of modified siloxanes in supercritical carbon dioxide under different pressure and temperature

Li,

Pu,

et al. 2024

Journal of Molecular Liquids

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Solubility of supercritical CO2 in polystyrene

Versteeg,

Lima,

Picchioni

et al. 2024

The Journal of Supercritical Fluids

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Molecular dynamics simulation of polycyclic aromatic hydrocarbons solvation behavior in supercritical carbon dioxide under different pressure and temperature

Cited by 3 publications

References 37 publications

Investigation of anti‐ozone effects of phenolic natural antiozonants in cis‐1,4‐polybutadiene rubber composites via molecular simulation and experimental validation

Investigation of anti‐ozone effects of phenolic natural antiozonants in cis‐1,4‐polybutadiene rubber composites via molecular simulation and experimental validation

Molecular dynamics simulation of solvation behavior and thickening properties of modified siloxanes in supercritical carbon dioxide under different pressure and temperature

Solubility of supercritical CO2 in polystyrene

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