The light-harvesting triad is a single molecular system containing both the electron donor and acceptor sites in the system, and consisting of fullerene (C<sub>60</sub>), diaryl porphyrin (P), and carotenoid polyene (C). The absorption of a photon stimulates the excitation of the electron on the porphyrin site, generating the excited state (ππ*) followed by the charge-transferred states (CT1 and CT2). In our previous non-polarizable force field (NFF) molecular dynamics (MD) simulation study, the CT reaction rate constants were calculated using the Marcus-like expression, and these CT processes are driven by the intermolecular degrees of freedom (DOF) between triad and the tetrahydrofuran (THF) solvent. In this study, we developed the polarizable force field models of triad for molecular dynamics (MD) simulations in the ππ*, CT1, and CT2 states. The polarization effect affects the solvation structure and dynamics of triad in THF solvent, and this also influences the CT process of triad. This study displays how the polarization effect, modeled by Thole’s point dipole method, works in the CT processes of the triad system by comparing the non-polarizable force field (NFF) and the polarizable force field (PFF) MD simulations.

Effect of the polarization effect on the charge-transfer process of triad organic photovoltaic material

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.