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Diffusion of CO2 Molecules in Polyethylene Terephthalate/Polylactide Blends Estimated by Molecular Dynamics Simulations
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  • Diffusion of CO2 Molecules in Polyethylene Terephthalate/Polylactide Blends Estimated by Molecular Dynamics Simulations
  • Diffusion of CO2 Molecules in Polyethylene Terephthalate/Polylactide Blends Estimated by Molecular Dynamics Simulations
저자명
Liao. Li-Qiong,Fu. Yi-Zheng,Liang. Xiao-Yan,Mei. Lin-Yu,Liu. Ya-Qing
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2013년|34권 3호|pp.753-758 (6 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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.