Molecular dynamics simulation analysis of the static structure and dynamic behavior of fluorescent molecules in the nematic liquid crystals

Abstract

To understand the mechanism of the excited-state intramolecular proton transfer emission of the fluorescent molecules doped in the nematic liquid crystals (LCs), it is of importance to investigate the correlation of the molecular structure of the guest fluorescent molecule, its miscibility in the host nematic solvents, and the fluorescent quantum yields. In this study, we performed molecular dynamics simulations for the system of the fluorescent molecules and the nematic LC molecules mixtures with different mixing ratios. For each system, we analyzed the static structure and dynamic behavior of both guest and host molecules and the concentration dependence of those physical properties.