Diffusion of CO2 Molecules in Polyethylene Terephthalate/Polylactide Blends Estimated by Molecular Dynamics Simulations

Bulletin of the Korean chemical society

Lin-Yu Mei¹  Li-Qiong Liao¹  Ya-Qing Liu¹  Xiao-Yan Liang¹  Yi-Zheng Fu¹ 

关键词: Molecular modeling;    Compatibility;    Polymer blend;    Diffusion;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Molecular dynamics (MD) simulations have been used to study the diffusion behavior of small gas molecules (CO2) in polyethylene terephthalate (PET)/polylactide (PLA) blends. The Flory-Huggins interaction parameters (χ) determined from the cohesive energy densities are smaller than the critical value of Flory-Huggins interaction parameters (χcritical), and that indicates the good compatibility of PET/PLA blends. The diffusion coefficients of CO2 are determined via MD simulations at 298 K. That the order of diffusion coefficients is correlated with the availably fractional free volume (FFV) of CO2 in the PET/PLA blends means that the FFV plays a vital role in the diffusion behavior of CO2 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 CO2 in PET/PLA blends.

【 授权许可】

Unknown