INS10-1519
Molecular Simulations of Polymeric Materials for Energy Applications
Topic
S10. AI-assisted Design and Simulation of Polymers
When and Where
Oct 1, 2026
14:50 - 15:15
Room 109
Session Chairs
Chang Yun SON
Presenter(s)
Tae Kyung Lee (Hanyang University)
Co-Author(s)
Abstract
Polymeric materials have become indispensable components in modern energy technologies owing to their structural versatility, tunable physicochemical properties, and excellent processability. They serve critical functions in a wide range of energy systems, including polymer electrolytes, separators, binders, encapsulation layers, and active electronic materials. Understanding the molecular origins of their performance, however, remains a significant challenge because their behavior is governed by complex interactions spanning multiple spatial and temporal scales.
Molecular simulations provide an effective framework for bridging this knowledge gap by directly connecting molecular structures with macroscopic material properties. This presentation introduces recent advances in computational approaches for investigating polymeric materials used in energy storage and conversion devices. Multiscale-based molecular simulation methods are employed to characterize molecular interactions, ion transport, structural evolution, interfacial phenomena, mechanical responses, and thermal degradation. Through these atomistic investigations, the molecular simulations are expected to become key technologies for developing next-generation polymeric materials that support efficient, durable, and sustainable energy systems.
Molecular simulations provide an effective framework for bridging this knowledge gap by directly connecting molecular structures with macroscopic material properties. This presentation introduces recent advances in computational approaches for investigating polymeric materials used in energy storage and conversion devices. Multiscale-based molecular simulation methods are employed to characterize molecular interactions, ion transport, structural evolution, interfacial phenomena, mechanical responses, and thermal degradation. Through these atomistic investigations, the molecular simulations are expected to become key technologies for developing next-generation polymeric materials that support efficient, durable, and sustainable energy systems.
