Open AccessStudy on the Factors Influencing of the Anti-aging Behaviour in Different Antioxidants/Butadiene Rubber
Author(s) -
Guangjuan Li,
Meng Song,
Zheng Wang,
Ling Lu,
Sidian Zhang,
Sizhu Wu
Publication year - 2019
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/585/1/012005
Subject(s) - natural rubber , dissociation (chemistry) , molecular dynamics , styrene butadiene , materials science , hydrogen , bond dissociation energy , computational chemistry , chemistry , chemical physics , composite material , organic chemistry , polymer , styrene , copolymer
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 O 2 should be given priority.