A Molecular Perspective on Current Density in DA Polymers Using Coarse-Grained MD Simulations.
발표자
홍예성 (서강대학교)
연구책임자
성봉준 (서강대학교)
공동저자
홍예성 (서강대학교), 성봉준 (서강대학교)
초록
내용
Increasing current density is crucial for donor-acceptor (DA) polymers. Previous studies varied backbone rigidity, linker length, spacer length, and side-chain length to enhance current density. However, few studies examined this relationship from a molecular perspective. In this study, we investigate four types of DA polymer melts and perform coarse-grained molecular dynamics simulations using LAMMPS. Using the simulation configurations, we conduct electron transfer simulations by solving the master equation for electron probability. We find that the structural properties of DA polymers, particularly the inter-chain distance, determine the current density. The conformation of a single polymer chain is not the dominant factor. As the intermolecular distance increases, the inter-chain hopping rate decreases. Understanding these polymer characteristics helps in the design of DA polymers.