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

5th Annual International Workshop on Materials Science and Engineering

Li, Guangjuan^1 ; Song, Meng^2 ; Zheng, Wei^1 ; Lu, Ling^1 ; Zhang, Sidian^1 ; Wu, Sizhu^1

State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing

100029, China^1

School of Materials and Chemical Engineering, Zhongyuan University of Technology, Zhengzhou

450007, China^2

关键词: Anti-aging;    Butadiene rubber;    Different structure;    Gray relational analysis;    Hydrogen dissociation;    Molecular dynamics simulations;    Molecular simulations;    Physical factors;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/585/1/012005/pdf
DOI  :  10.1088/1757-899X/585/1/012005

来源: IOP

【 摘 要 】

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.