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.

摘要

本研究结合密度泛函理论 (DFT) 和实验来比较氯化天然橡胶 (CNR)/碳纳米管 (CNT) 和 CNR/石墨烯复合材料的机械性能，并阐明它们与脱氯化氢相关的热稳定性差异。结果表明，在拉伸试验中，CNR/graphene的杨氏模量大于CNR/CNT，而在拔出模拟试验中，CNR/graphene的界面剪切强度小于CNR/CNT。在热稳定性测试中，CNT和石墨烯均使CNR脱氯化氢反应速率常数较大，CNR/graphene的热稳定性优于CNR/CNT。使用DFT计算了两种复合材料的性能变化趋势，实验结果与这些趋势一致。