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Abstract
Three-dimensional periodic molecular models of amorphous cis-1,4-polybutadiene (cis-PBD) were constructed using the Materials Studio (MS)® software to study the effects of temperature on the diffusion of oxygen (O2). The radial distribution function, solubility parameter and others clearly proved the three-dimensional periodic molecular model was able to reproduce bulk experimental data of the authentic materials. The volume fraction of accessible oxygen was reckoned by fractional free volume with a probe radius of 1.8 Å. The diffusion coefficients (D) of O2 were calculated, and researches on the diffusion mechanism were made. Data obtained corresponded with the trend from available experiments and previously published simulation work. The results confirmed the accelerating effect of high temperatures on the diffusion of O2 and meanwhile suggested the favourable binding sites of thermo-oxidative aging reactions. Our findings have an important significance for promoting the development of membrane separation technology and provide valuable guidance for further research on thermo-oxidative aging of cis-PBD.