采用分子动力学（MD）模拟方法在COMPASS力场下,研究了不同质量比（90/10、70/30、50/50、30/70和10/90）聚对苯二甲酸乙二醇酯（PET）/聚乳酸（PLA）共混物的相容性。研究结果表明,不同比例下共混物的Flory-Huggins相互作用参数（χ）均小于χcritical,可以预测PET与PLA两者具有良好的的相容性。对不同比例的PET/PLA共混物中C-C原子对分子间径向分布函数的分析进一步证明PET/PLA共混物是相容的。通过分析共混物中不同组分羰基上的O和羟基上的H原子对分子间径向分布函数发现,PET和PLA分子链间可以形成C=O…H-O氢键,有利于其共混物形成相容体系。
The miscibility of polyethylene terephthalate （PET） / polylactide （PLA） blends was investigated by molecular dynamics （MD） simulations performed using the COMPASS force-field. Five kinds of PET/PLA blends （with mass ratio of 90/10, 70/30, 50/50, 30/70 and 10/90） were examined. It is found that the calculated Flory- Huggins interaction parameters （Z） are smaller than critical Flory-Huggins interaction parameters （Zcri,i~）, indicating that PET is completely miscible with PLA. The radial distribution function （ g （r）） of the inter - molecular carbon atoms further proof PET/PLA blends can be miscible. Hydrogen bonds were found to form between O atoms in C= O groups and H atoms in H- O groups of both PET and PLA by analyzing the g（r） of the inter- molecular H- O atom pairs of the different compositions, which contributed to the miscibility of PET/PLA blends.
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