Influence of reversible cross-link coordination on the mechanical behavior of a linear polymer chain
- Author(s)
- Huzaifa Shabbir, Markus Hartmann
- Abstract
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 loaddisplacement
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.
1. Introduction- Organisation(s)
- Computational and Soft Matter Physics
- Journal
- New Journal of Physics
- Volume
- 19
- No. of pages
- 12
- ISSN
- 1367-2630
- DOI
- https://doi.org/10.1088/1367-2630/aa87d2
- Publication date
- 09-2017
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103023 Polymer physics, 103018 Materials physics, 103029 Statistical physics
- Keywords
- ASJC Scopus subject areas
- General Physics and Astronomy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/0feb2ffa-3592-4912-922d-d41421572f57