The Polymer Society of Korea

Abstract

Polymeric materials exhibit complex behaviors over wide length and time scales, which cannot be fully captured by a single theoretical or experimental approach. Molecular simulation provides a powerful framework to connect molecular-level interactions with macroscopic material responses. In this talk, we present modeling and simulation strategies for investigating the structural, thermodynamic, and rheological properties of polymer systems, including homopolymers, block copolymers, and structurally complex or dynamically reconfigurable networks.
Atomistic and coarse-grained molecular dynamics, along with non-equilibrium molecular dynamics, are employed to analyze stress response, viscoelastic behavior, chain dynamics, and interaction energetics under deformation. Through multiscale simulations, this work establishes structure–property relationships linking molecular architecture to macroscopic rheological performance and provides molecular-level insight into polymer behavior.