Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Diffusion of CO2 Molecules in Polyethylene Terephthalate/Polylactide Blends Estimated by Molecular Dynamics Simulations

  • Liao, Li-Qiong (School of Materials Science and Engineering, North University of China) ;
  • Fu, Yi-Zheng (School of Materials Science and Engineering, North University of China) ;
  • Liang, Xiao-Yan (School of Materials Science and Engineering, North University of China) ;
  • Mei, Lin-Yu (School of Materials Science and Engineering, North University of China) ;
  • Liu, Ya-Qing (School of Materials Science and Engineering, North University of China)
  • Received : 2012.09.21
  • Accepted : 2012.12.05
  • Published : 2013.03.20
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Abstract

Molecular dynamics (MD) simulations have been used to study the diffusion behavior of small gas molecules ($CO_2$) in polyethylene terephthalate (PET)/polylactide (PLA) blends. The Flory-Huggins interaction parameters (${\chi}$) determined from the cohesive energy densities are smaller than the critical value of Flory-Huggins interaction parameters (${\chi}_{critical}$), and that indicates the good compatibility of PET/PLA blends. The diffusion coefficients of $CO_2$ are determined via MD simulations at 298 K. That the order of diffusion coefficients is correlated with the availably fractional free volume (FFV) of $CO_2$ in the PET/PLA blends means that the FFV plays a vital role in the diffusion behavior of $CO_2$ molecules in PET/PLA blends. The slopes of the log (MSD) as a function of log (t) are close to unity over the entire composition range of PET/PLA blends, which confirmes the feasibility of MD approach reaches the normal diffusion regime of $CO_2$ in PET/PLA blends.

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