纤维素纳米原纤增强聚丙烯生物纳米复合材料弹性性能的分子动力学模拟

Molecular Dynamics Simulations on the Elastic Properties of Polypropylene Bionanocomposite Reinforced with Cellulose Nanofibrils.

作者信息

Modi Vaibhav, Karttunen Antti J

机构信息

Department of Chemistry and Materials Science, Aalto University, FI-00076 Aalto, Finland.

出版信息

Nanomaterials (Basel). 2022 Sep 27;12(19):3379. doi: 10.3390/nano12193379.

DOI:10.3390/nano12193379

PMID:36234505

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9565226/

Abstract

Cellulose-reinforced polypropylene bionanocomposites can show improved elastic properties over their pure polypropylene counterparts. We have used equilibrium and non-equilibrium molecular dynamics (MD) simulations to study the elastic properties of polypropylene bionanocomposite systems composed of cellulose nanofibrils (CNF), polypropylene (PP) matrix, and maleic anhydride (MAH) coupling agent. The components of the bionanocomposite were parametrized for compatibility with the AMBER14SB force fields. The elastic properties of pure PP systems converge for the chains with at least 20 monomers. The ratio of cellulose in CNF-PP bionanocomposites strongly affects their elastic properties. The elastic modulus of CNF-PP bionanocomposites shows small improvement when the adhesion between hydrophobic and hydrophilic components is facilitated by a MAH coupling agent. The results demonstrate how fully-atomistic MD simulations can be systematically used to evaluate the elastic properties of CNF-PP bionanocomposites and to make predictions that are in agreement with experiments.

摘要

纤维素增强聚丙烯生物纳米复合材料相较于纯聚丙烯材料，可展现出更优的弹性性能。我们运用平衡态和非平衡态分子动力学（MD）模拟，研究了由纤维素纳米原纤（CNF）、聚丙烯（PP）基体以及马来酸酐（MAH）偶联剂组成的聚丙烯生物纳米复合材料体系的弹性性能。对生物纳米复合材料的各组分进行参数化处理，使其与AMBER14SB力场兼容。对于含有至少20个单体的链，纯PP体系的弹性性能趋于稳定。CNF-PP生物纳米复合材料中纤维素的比例对其弹性性能有显著影响。当通过MAH偶联剂促进疏水和亲水组分之间的粘附时，CNF-PP生物纳米复合材料的弹性模量有小幅提升。结果表明，全原子MD模拟可如何系统地用于评估CNF-PP生物纳米复合材料的弹性性能，并做出与实验相符的预测。