The effect of hypo‐sulfonamide accelerators on the induction period of rubber vulcanization based on experiments and molecular simulations

Accelerators are indispensable additives in rubber vulcanization reactions. Hypo‐sulfonamide accelerators are widely used due to their fast vulcanization speed. However, the short vulcanization induction period compromises the processing safety of rubber. In this paper, we incorporated experiments with molecular simulations to investigate the underlying reasons for the different effects of various hypo‐sulfonamide accelerators The vulcanization induction period of each accelerator was investigated according to the vulcanization curves. Furthermore, the corresponding reaction mechanism was explored from the molecular scale through quantum mechanical and molecular dynamics simulations. Subsequently, the research focus was discussed in depth. The compatibility relationship between the accelerators and the rubber materials was verified through the crosslinking density test, and a coincidence between the experimental and simulation results was found. This study guides the selection and improvement of hypo‐sulfonamide accelerators and corroborates the factors influencing the vulcanization induction period of natural rubber by accelerators. Highlights Reactivity of accelerators calculated by quantum mechanical simulations. Difference in solubility parameter characterizes accelerator/NR compatibility. Mobility and diffusion coefficient reflect the diffusion ability of the promoter. Molecular simulation results are consistent with experimental results.