Understanding the structure and dynamics of highly fluorescent liquid crystals by molecular dynamics simulation

Abstract

The rod-shaped molecules based on 2-(2-hydroxyphenyl)benzothiazole (HBT) have been synthesized and these compounds being miscible with typical nematic liquid crystals (LCs) at room-temperature have exhibited high photoluminescence quantum yields due to excited state intramolecular proton transfer (ESIPT). In this study, we performed molecular dynamics (MD) simulations for investigating the microscopic dynamics of the fluorescent molecules in the nematic solvents and its concentration dependence. As a result, it was found that the fluorescent molecules were dispersed in the nematics without forming any large clusters at the low concentration range and they formed self-assembly aggregates over critical concentration.