How to Characterize Interfacial Load Transfer in Spiral Carbon-Based Nanostructures-Reinforcement Nanocomposites: Is This a Geometry-Dependent Process?

There is a great deal of attention given to spiral carbon-based nanostructures (SCBNs) because of their unique mechanical, thermal and electrical properties along with fascinating morphology. Dispersing SCBNs inside a polymer matrix leads to extraordinary properties of nanocomposites in diverse fields. However, the role of the interfacial mechanical properties of these nanocomposites remains unknown. Here, using molecular dynamics simulations, the characteristics of interfacial load transfer of SCBN-polyethylene nanocomposites are explored. Considering the geometric characteristics of SCBNs, new insight into the separation behavior of nanoparticles in normal and sliding modes is addressed. Interestingly, the results show that the maximum force and the separation energy of the SCBNs are much larger than those of graphene because of interlocking of coils and polymer. The heavy reliance of the changes in geometric characteristics of SCBNs on the separation behavior is observed. Pullout tests reveal that the influence of parameters such as the length and number of polyethylene chains, temperature, and functionalization of the SCBNs on interfacial mechanical properties is also significant. This study sheds new light in understanding the crucial effect of the interaction of SCBNs with polymer chains on the interfacial mechanical properties that can lead to better performance of nanocomposites.