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