基于界面分子动力学研究的聚乳酸/聚己二酸丁二酯共混物动态硫化策略比较研究

IF 4.5 2区化学 Q2 POLYMER SCIENCE

Polymer Pub Date : 2025-10-03 DOI:10.1016/j.polymer.2025.129176

Shukang Zhou, Nanshan Wu, Yuxiang Li, Miaom Huang, Wanlin Xu, Suqin He, Xin Li, Hongzhi Liu, Wentao Liu, Hao Liu

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引用次数: 0

摘要

聚乳酸(PLA)/聚己二酸丁二酯（PBAT）共混物具有令人信服的机械性能、环境友好性和可接受的成本，因此推动了广泛的研究。虽然本质上不相容，但这些共混物通过动态硫化有效地相容。然而，直接比较不同硫化策略对界面相互作用的影响仍然是传统方法的挑战。在这项工作中，我们系统地比较了三种策略，二异氰酸酯，过氧化物和环氧低聚物，使用全原子分子动力学模拟。结果表明，线性/分支结构提高了韧性，而交联网络提高了强度。我们的模拟结果为界面破坏机制提供了分子水平的见解，指导高性能pla基共混物的设计。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Comparative study of dynamic vulcanization strategies for polylactic acid/polybutylene adipate terephthalate blends based on interfacial molecular dynamics investigations

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Comparative study of dynamic vulcanization strategies for polylactic acid/polybutylene adipate terephthalate blends based on interfacial molecular dynamics investigations

Polylactic acid (PLA)/polybutylene adipate terephthalate (PBAT) blends offer a compelling combination of mechanical properties, environmental friendliness, and acceptable cost, and thus drive extensive research. Although inherently incompatible, these blends are effectively compatibilized via dynamic vulcanization. However, directly comparing the effects of different vulcanization strategies on interfacial interactions remains challenging with conventional methods. In this work, we systematically compared three strategies, diisocyanate, peroxide, and epoxy oligomer, using all-atom molecular dynamics simulations. Results demonstrate that linear/branched architectures enhance toughness, while the crosslinked networks improve strength. Our simulation results provide molecular-level insights into interfacial failure mechanisms, guiding the design of high-performance PLA-based blends.

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来源期刊

Polymer 化学-高分子科学

CiteScore

7.90

自引率

8.70%

发文量

959

审稿时长

32 days

期刊介绍： Polymer is an interdisciplinary journal dedicated to publishing innovative and significant advances in Polymer Physics, Chemistry and Technology. We welcome submissions on polymer hybrids, nanocomposites, characterisation and self-assembly. Polymer also publishes work on the technological application of polymers in energy and optoelectronics. The main scope is covered but not limited to the following core areas: Polymer Materials Nanocomposites and hybrid nanomaterials Polymer blends, films, fibres, networks and porous materials Physical Characterization Characterisation, modelling and simulation* of molecular and materials properties in bulk, solution, and thin films Polymer Engineering Advanced multiscale processing methods Polymer Synthesis, Modification and Self-assembly Including designer polymer architectures, mechanisms and kinetics, and supramolecular polymerization Technological Applications Polymers for energy generation and storage Polymer membranes for separation technology Polymers for opto- and microelectronics.