Multidisciplinary Research Unit of Pure and Applied Chemistry, Department of Chemistry and Center of Excellence for Innovation in Chemistry (PERCH-CIC), Faculty of Science, Mahasarakham University, Maha Sarakham, Thailand.
Phys Chem Chem Phys. 2023 Feb 15;25(7):5619-5626. doi: 10.1039/d2cp04765a.
The effects of the molecular architecture of polylactide (PLA)-poly(butylene succinate) (PBS) copolymers on their compatibilization efficiency in immiscible PLA/PBS blends were studied using atomistic molecular-dynamics simulations. The results showed that the diblock copolymer is the most efficient at mixing with PLA and PBS homopolymers and reducing the interfacial tension of the blend. Tensile properties of the compatibilized blends were examined using uniaxial deformation simulations. Deformation behaviours of the blends at the molecular level were revealed. Both the structure ( linear and branch) and the monomer sequence of the copolymers were found to affect the tensile performance. The system with a diblock copolymer showed a much greater tensile strength and elastic modulus than the other compatibilized blends. Comparing between triblock and graft copolymers, the former yielded the blends with better tensile performance than the latter. Our results suggest that copolymers with a linear structure, especially the diblock one, could be good candidates for the compatibilizer of PLA/PBS blends.
采用原子分子动力学模拟研究了聚乳酸（PLA）-聚丁二酸丁二醇酯（PBS）共聚物的分子结构对不相容 PLA/PBS 共混物增容效率的影响。结果表明，嵌段共聚物与 PLA 和 PBS 均聚物混合并降低共混物的界面张力的效率最高。通过单轴变形模拟研究了增容共混物的拉伸性能。揭示了共混物在分子水平上的变形行为。共聚物的结构（线性和支化）和单体序列都被发现影响拉伸性能。具有嵌段共聚物的体系表现出比其他增容共混物更高的拉伸强度和弹性模量。与接枝共聚物相比，三嵌段共聚物使共混物具有更好的拉伸性能。我们的结果表明，具有线性结构的共聚物，尤其是嵌段共聚物，可以作为 PLA/PBS 共混物的良好增容剂。
