INS10-0220
Computational Insights into Microtopology–Property Relationships in Crosslinked Polymer Networks
Topic
S10. AI-assisted Design and Simulation of Polymers
When and Where
Oct 1, 2026
14:00 - 14:25
Room 109
Session Chairs
Chang Yun SON
Presenter(s)
Sohdam Jeong (Dong-Eui University)
Co-Author(s)
Abstract
Polymer networks are widely employed in high-performance applications such as aerospace, electronics, coatings, adhesives, and structural composites. While their macroscopic properties are often related with crosslink density and chemical composition, microscopic network topology can also play an important role in determining material performance. In this talk, recent molecular dynamics simulation studies on crosslinked polymer networks and polymer composites will be discussed, with particular emphasis on the role of micro-topological features. Even at comparable crosslink densities, variations in network topology, including dangling chains, heterogeneous crosslink distributions, entanglement structures, and local network connectivity, can lead to significant differences in mechanical, rheological, and thermal properties. Furthermore, increasing molecular weight introduces additional complexity through the interplay between crosslink-induced constraints and chain dynamics such as Rouse motion and entanglement formation, resulting in non-trivial structure–property relationships. These findings suggest that, beyond chemical composition and average crosslink density, microscopic network topology and interfacial characteristics may also play important roles in governing material behavior.
