通过DFT和实验对含碳纳米管和石墨烯的氯化天然橡胶基复合材料的力学性能和脱氢氯的对比研究

IF 2.1 4区材料科学 Q3 MATERIALS SCIENCE, COMPOSITES

Plastics, Rubber and Composites Pub Date : 2021-11-25 DOI:10.1080/14658011.2021.2008703

Haohao Geng, H. Gu, Danyang Wang, Wenzhuo Li, Ruiyi Luo

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引用次数: 1

摘要

本研究采用密度泛函理论(DFT)和实验相结合的方法，比较氯化天然橡胶(CNR)/碳纳米管(CNT)和CNR/石墨烯复合材料的力学性能，并阐明它们在脱氯化氢过程中热稳定性的差异。结果表明，在拉伸试验中，CNR/石墨烯的杨氏模量大于CNR/CNT，而在拉拔模拟试验中，CNR/石墨烯的界面抗剪强度小于CNR/CNT。在热稳定性测试中，CNT和石墨烯均使CNR脱氢氯化反应速率常数增大，CNR/石墨烯的热稳定性优于CNR/CNT。利用离散傅里叶变换计算了两种复合材料的性能变化趋势，实验结果与这些变化趋势相吻合。

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Comparative studies on mechanical properties and dehydrochlorination of chlorinated natural rubber-based composites containing carbon nanotubes and graphene through DFT and experiments

ABSTRACT This study employed a combination of density functional theory (DFT) and experimentation to compare the mechanical properties of chlorinated natural rubber (CNR)/carbon nanotubes (CNT) and CNR/graphene composites and to illuminate their thermal stability differences related to dehydrochlorination. The results showed that, in tensile tests, the Young's modulus of CNR/graphene was greater than that of CNR/CNT, while in pull-out simulation tests, the interfacial shear strength of CNR/graphene was smaller than that of CNR/CNT. In thermal stability tests, both CNT and graphene made the CNR dehydrochlorination reaction rate constant larger, with the thermal stability of CNR/graphene better than that of CNR/CNT. The performance change trends of the two composites were calculated using DFT and the experimental results were consistent with these trends.

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来源期刊

Plastics, Rubber and Composites 工程技术-材料科学：复合

CiteScore

4.10

自引率

0.00%

发文量

审稿时长

4 months

期刊介绍： Plastics, Rubber and Composites: Macromolecular Engineering provides an international forum for the publication of original, peer-reviewed research on the macromolecular engineering of polymeric and related materials and polymer matrix composites. Modern polymer processing is increasingly focused on macromolecular engineering: the manipulation of structure at the molecular scale to control properties and fitness for purpose of the final component. Intimately linked to this are the objectives of predicting properties in the context of an optimised design and of establishing robust processing routes and process control systems allowing the desired properties to be achieved reliably.