|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||Late News Poster Session
||K-16: DFT Screening of Exciton Delocalization and Coupling Properties of Dyes for Aggregate Systems
||Maia Ketteridge, German Barcenas, Austin Biaggne, Lan Li
|On-Site Speaker (Planned)
Dye aggregates systems have been shown to exhibit exciton delocalization, which has applications in the study of quantum information. Maximizing exciton exchange energy (J) and exciton-exciton interaction energy (K) are of particular interest for dye-aggregate systems, and computational screening of potential dyes can identify those dyes with desired properties for further experimental and computational investigation. This process reduces time and resources spent experimentally measuring dye properties. We detail a method for high-throughput screening of dyes using density functional theorem (DFT) and time-dependent density functional theorem (TD-DFT). Transition dipole moment and static dipole difference are calculated, which J and K depend upon. The effects of solvent can also be estimated. The method was applied to modified Cy5 dye in water and vacuum. Several interesting substituents were identified for further experiment.
||Modeling and Simulation, Nanotechnology,