The goal of this study is to develop a new molecular dynamics theory that can simulate both electron transfer and the flexible structural behavior of surrounding solvents and macromolecules during chemical reactions.

In particular, Professor Son propose a simulation scheme that can directly model charge reactions and kinetic behavior in the complex interfacial environments of organic semiconductors at the atomic level. This scheme builds on three elements: a novel polymer/dopant interaction model combining physical and chemical dynamics with artificial intelligence; an MC/MD theory simulating electron transfer reactions and solvent/polymer behavior simultaneously; and a theory simulating charge transfer reactions at conjugated polymer interfaces.

This challenging research aims to devise new degrees of freedom for simulations in complex systems. Demonstrating synergistic effects with existing research, it has great potential for application in high-value industries such as energy, semiconductors, medicine, materials, and new drug development.