CUED Publications database

Using mesoscopic models to design strong and tough biomimetic polymer networks

Salib, IG and Kolmakov, GV and Bucior, BJ and Peleg, O and Kröger, M and Savin, T and Vogel, V and Matyjaszewski, K and Balazs, AC (2011) Using mesoscopic models to design strong and tough biomimetic polymer networks. Langmuir, 27. pp. 13796-13805. ISSN 0743-7463

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Abstract

Using computational modeling, we investigate the mechanical properties of polymeric materials composed of coiled chains, or "globules", which encompass a folded secondary structure and are cross-linked by labile bonds to form a macroscopic network. In the presence of an applied force, the globules can unfold into linear chains and thereby dissipate energy as the network is deformed; the latter attribute can contribute to the toughness of the material. Our goal is to determine how to tailor the labile int ra- and intermolecular bonds within the network to produce material exhibiting both toughness and strength. Herein, we use the lattice spring model (LSM) to simulate the globules and the cross-linked network. We also utilize our modified Hierarchical Bell model (MHBM) to simulate the rupture and reforming of N parallel bonds. By applying a tensile deformation, we demonstrate that the mechanical properties of the system are sensitive to the values of N in and N out , the respective values of N for the intra- and intermolecular bonds. We find that the strength of the material is mainly controlled by the value of N out , with the higher value of N out providing a stronger material. We also find that, if N in is smaller than N out , the globules can unfold under the tensile load before the sample fractures and, in this manner, can increase the ductility of the sample. Our results provide effective strategies for exploiting relatively weak, labile interactions (e.g., hydrogen bonding or the thiol/disulfide exchange reaction) in both the intra- and intermolecular bonds to tailor the macroscopic performance of the materials. © 2011 American Chemical Society.

Item Type: Article
Subjects: UNSPECIFIED
Divisions: Div C > Biomechanics
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:15
Last Modified: 19 Sep 2017 01:29
DOI: