INIDS5-1670
Toward Predictive Modeling of Ion Dynamics and Electron Transport in Polymer Electrolytes and Conducting Polymers
Topic
IDS5. Frontiers in Advanced Polymeric Materials (Sponsored by Toray Science Foundation)
When and Where
Sep 29, 2026
12:10 - 12:30
Room 105
Session Chairs
Youn Soo KIM
Presenter(s)
Chang Yun Son (Seoul National University)
Co-Author(s)
Abstract
Charge transport plays a fundamental role in a wide range of advanced electronic materials, governing their efficiency and functionality. From energy storage and conversion to biological processes, charge carriers—ions, protons, and electrons—move through complex environments where their transport properties are dictated by molecular interactions, structural heterogeneity, and quantum effects. In this talk, I will present our efforts to model charge transport across diverse systems using advanced computational techniques, bridging classical and quantum descriptions to capture the underlying mechanisms.
Particularly, I will focus the discussion on the development of novel computational approach that enables simultaneous modeling of photoinduced electronic states and large scale structural/morphological response of organic electronics, which includes ion exchange membranes, photovoltaic/photocatalytic conjugated polymers and organic electrochemical transistors. Building on these studies, I will briefly introduce our ongoing reactive molecular dynamics simulations aimed at describing dynamically forming polymer networks, where bond formation, crosslinking heterogeneity, loops, and network defects evolve together with ion coordination and mobility. By connecting ion solvation, collective transport, and network formation within a common molecular simulation framework, these studies provide design principles for next-generation polymer electrolytes and ion-conducting covalent networks.
Particularly, I will focus the discussion on the development of novel computational approach that enables simultaneous modeling of photoinduced electronic states and large scale structural/morphological response of organic electronics, which includes ion exchange membranes, photovoltaic/photocatalytic conjugated polymers and organic electrochemical transistors. Building on these studies, I will briefly introduce our ongoing reactive molecular dynamics simulations aimed at describing dynamically forming polymer networks, where bond formation, crosslinking heterogeneity, loops, and network defects evolve together with ion coordination and mobility. By connecting ion solvation, collective transport, and network formation within a common molecular simulation framework, these studies provide design principles for next-generation polymer electrolytes and ion-conducting covalent networks.
