聚丙烯
材料科学
分子动力学
马来酸酐
纤维素
弹性模量
单体
复合材料
聚合物
纳米纤维素
纳米复合材料
弹性(物理)
高分子化学
高分子科学
化学工程
计算化学
化学
共聚物
工程类
作者
Vaibhav Modi,Antti J. Karttunen
出处
期刊:Nanomaterials
[MDPI AG]
日期:2022-09-27
卷期号:12 (19): 3379-3379
被引量:2
摘要
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.
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