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        Study on the Mechanical Properties of Functional Graphene/Polyethylene Composites by Molecular Dynamics Simulation

        Yuanyuan Qin,Yifei Wang,Jin Liu,Fengfeng Chen,Aiying Yao,Zhanchun Chen,Fu Junyu 한국고분자학회 2022 Macromolecular Research Vol.30 No.12

        The mechanical properties of functionalized graphene/polyethylene (f- GRA/PE) composites and graphene/polyethylene (GRA/PE) composites were studied based on the crystallized models with the molecular dynamics simulation in this paper. The effects of GRA and f-GRA with different mass fractions on the mechanical properties of polyethylene were considered. The results showed that the adsorption capacity of polyethylene molecular chains of f-GRA is stronger, the compatibility of f-GRA/PE system is higher with decreasing the interface distance, and the dynamic property of molecular chain is weaker with reducing the radius of gyration of f-GRA/ PE. Furthermore, the reduction of mechanical energy consumption results in the increase of wear resistance of the system, which is more obvious when the mass fraction of f-GRA increases. Finally, the influence of different tensile rates on the composite system was studied. It was found that during the tensile process, the ability of the composite material to resist deformation in the stretching direction is enhanced, and the functionalized graphene inhibits the movement of the molecular chain due to the adsorption force, which improves the yield stress of the f-GRA/PE composite material, thereby increasing the tensile strength. Tensile rate has a certain effect on mechanical properties, and elastic modulus and yield stress increase with the increase of strain rate.

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        Investigating the miscibility of poly (butylene adipate-co-terephthalate)/poly (lactic acid) mixtures through multi-scale simulation and experiments

        Xuezhi Li,Yuanyuan Qin,Haojie Li,Guangjun Liu,Junyu Fu,Feng Li,Zhanchun Chen 한국고분자학회 2023 Macromolecular Research Vol.31 No.9

        The processability and practical applications of poly (butylene adipate-co-terephthalate) (PBAT) /poly (lactic acid) (PLA) blends are limited due to their lower miscibility. To investigate the miscibility of various PBAT/PLA composite ratios and the mechanism of miscibility between them, PBAT/PLA blends with different ratios were prepared using the melt mixing method. A combination of multi-scale simulations and experiments were employed to investigate the miscibility of the composites. Molecular dynamics simulations analyzed PBAT/PLA mixtures that are incompatible and showed the molecular basis of their incompatibility through the radial distribution function (RDF). The degree of miscibility of different ratios of PBAT/PLA composites was described using the Flory–Huggins interaction parameter, indicating that the 50/50 PBAT/PLA blend has the worst miscibility. Mesoscopic dynamics described the mesoscopic morphology of PBAT and PLA blends visually. The results obtained from the simulations were consistent with scanning electron microscope (SEM) and differential scanning calorimeter (DSC) experiments, indicating the simulations' reliability. This work provides a molecular perspective on the mechanism of thermodynamic insolubility of PBAT and PLA, which can inspire future PBAT/PLA hybrid modifications.

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