Modeling of Relaxational Behaviors of Crosslinked Polymer Networks with Dynamic Covalent Bonds

S Jeong, POLYMER-KOREA, 49, 261-266 (2025).

DOI: 10.7317/pk.2025.49.2.261

Thermosetting polymers are extensively used in various industries, including shipbuilding, automobiles, and batteries, due to their excellent mechanical properties and chemical resistance derived from their crosslinking network. However, crosslinked networks of polymers are generally considered be irreversibly formed; thus, recently significant attention has been given to covalent adaptable networks (CANs). Still, the mechanisms and dynamics of the bond exchange reaction (BER) are yet unknown, and also the molecular modeling approaches for BER vary across previous studies. Therefore, this study aims to describe BER in crosslinked polymeric systems via nonequilibrium molecular dynamics (NEMD) simulations. Specifically, the stress behavior of these systems is examined by quantitatively analyzing the degree of BER in conjunction with structural and rheological properties. These finding would provide insights into the intrinsic molecular mechanisms and physical origin of CANs.

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