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

Abstract 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.