Mechanical and Gas Barrier Properties of Poly(Lactic Acid) Modified by Blending with Poly(Butylene 2,5-Furandicarboxylate): Based on Molecular Dynamics

Author:

Wang Ye1,Jiang Gongliang1,Shao Xiancheng1,Pu Shikun2,Jiang Dengbang3,Lan Yaozhong1

Affiliation:

1. School of Materials and Energy, Yunnan University, Kunming 650091, China

2. Yunnan Lincang Xinyuan Germanium Industry Co., Ltd., Lincang 677000, China

3. Green Preparation Technology of Biobased Materials National & Local Joint Engineering Research Center, Yunnan Minzu University, Kunming 650500, China

Abstract

Three blends of Poly(butylene 2,5-furandicarboxylate) (PBF) and Poly(lactic acid) (PLA) blends were modeled using molecular dynamics simulations, with PBF contents of 10%, 20%, and 30%, respectively. The study investigated the compatibilities of the blends, as well as the mechanical and gas barrier properties of the composite systems. The molecular dynamics simulation results show that: (1) PLA and PBF have good compatibility in the blend system; (2) the optimal toughness modification was achieved with a 20% PBF content, resulting in a 17.3% increase in toughness compared to pure PLA; (3) the barrier properties of the blend for O2, CO2, and N2 increased when increasing the PBF content. Compared to pure PLA, the diffusion coefficients of the O2, CO2, and N2 of the blends with 30% PBF decreased by 75%, 122%, and 188%, respectively. Our simulation results are in good agreement with the actual experimental results.

Funder

National Natural Science Foundation of China

Yunnan Provincial Science and Technology Department

Publisher

MDPI AG

Subject

Polymers and Plastics,General Chemistry

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