Study on the Factors Influencing of the Anti-aging Behaviour in Different Antioxidants/Butadiene Rubber

In this work, antioxidants 6PPD, 2246, and MB were used to study anti-aging factors in butadiene rubber (BR) composites. Combined with molecular simulations, the four factors were proposed and quantified. Chemically, the free energy of the hydrogen dissociation reaction for the different structures was calculated by quantum mechanics (QM) methods. Meanwhile, the physical factors were characterized by molecular dynamics (MD) simulations. To rank the relative importance of the four factors, we employed the gray relational analysis (GRA) method. It was obtained that the free energy for the hydrogen dissociation reaction and the permeability for O2 should be given priority.