Computational and experimental studies on the micellar morphology and emission mechanisms of AIE and H-bonding fluorescent composites.

ABSTRACT: In this work, we use density functional theory (DFT) calculated competitive hydrogen bonds and dissipative particle dynamics (DPD) simulated micellar structural information to uncover the CO₂-expanded liquid (CXL)-aided self-assembled structure and emission mechanisms of the self-assembled fluorescent composites (SAFCs). Herein, the SAFCs are formed through the self assembly between diblock copolymer polystyrene-b-poly(4-vinylpyridine) (PS-b-P4VP) blend and the dye molecule 4-(9-(2-(4-hydroxyphenyl)ethynyl)-7,10-diphenylfluoranthen-8-yl)phenol (4) in CO₂-expanded toluene at 313.2 K and varied pressures. Firstly, from DPD simulation, we have demonstrated that the addition of CO₂ to toluene favors both the expansion of the solvophobic P4VP phase

SUBMITTER: Zhou G 

PROVIDER: S-EPMC9900601 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature