Influence of reversible cross-link coordination on the mechanical behavior of a linear polymer chain

摘要

In this work, we investigate the effect of the coordination of cross-links (i.e., the number of monomers participating in one cross-link) on the mechanical performance of a single polymeric chain. The framework provided by the reactive empirical bond order potential is used to generically describe the ability of certain monomers to form cross-links of different coordination. A systematic investigation of the influence of the coordination of cross-links on the mechanical properties of single polymeric chains is presented by comparing systems that contain cross-links in the classical form between two monomers (dimer) and such where the cross-links are formed by three monomers (trimer). The results show that the mechanical performance crucially depends on the coordination of cross-links. The overall shape of the load-displacement curves as well as mechanical parameters like stiffness, strength and work-to-straighten the molecule are different for the different systems. While the load-displacement curve shows an overall more continuous shape for the system containing trimers compared to the system including dimers only, the mechanical parameters are consistently lower for the first system. On the other hand, in contrast to the dimer case a trimer remains stable upon detachment of one of the monomers and the bonds are more mobile. This will be of importance in the case of fiber bundles, where the loading situation is even more complicated than in the single chain system due to the presence of inter-chain cross-links.