English Abstract

Coarse-grained Molecular Dynamics Simulations of Networks with Dynamic Crosslinks

Yusuke Yasuda
National Institute of Advanced Industrial Science and Technology (AIST)
Nippon Gomu Kyokaishi,(2024),97(3),68-73 General Review in Japanese

The dynamics of the crosslinking points greatly influences the structure and mechanical properties of the crosslinked polymeric materials. Slide-ring gels and dynamic bond elastomers are known to have dynamic cross-links which can slide along the chain, and dissociate and re-associate, respectively, and those elastomers exhibit unique mechanical properties such as softness and toughness for slide-ring gels, and toughness, degradability, and self-healing properties for dynamic bond elastomers. In spite of the important role of the mobile cross-linking points, the motion of the cross-links can not be observed via experiments, and the relationship between the structure, dynamics and properties are unclear. Then we performed coarse-grained molecular dynamics simulations to solve those problems. In this paper, we introduce our approach using coarse-grained molecular dynamics simulations to clarify the structure-dynamics- properties relationship of networks having dynamic cross-links, using slide-ring gels and dynamic bond elastomers as examples.

Keywords: Coarse-grained Molecular Dynamics Simulations, Polyrotaxanes, Slide-ring Gels, Dynamic Bond Elastomers, Mechanical Properties, Sliding Dynamics, Self-healing Properties, Association Constant, Bond Lifetime.