"Reduced" distributed monopole model for the efficient prediction of energy transfer in condensed phases.
We propose a methodology for the realistic simulation and prediction of resonance energy transfer in condensed phases based on a combination of computer simulations of phase morphologies and of a distributed monopole model for the radiationless transfer. The heavy computational demands of the method are moderated by the introduction of a transition charges reduction scheme, originally developed for ground state interactions [Berardi, R. et al. Chem. Phys. Lett. 2004, 389, 373]. We demonstrate the scheme for a condensed glass phase formed by perylene monoimide end-capped 9,9-(di n,n)octylfluorene trimers, recently studied as light-harvesting materials, where we couple a coarse-grained Monte Carlo simulation of the molecular organization and a master equation approach modeling the energy diffusion process.
Bacchiocchi
Corrado
C
Dipartimento di Chimica Fisica e Inorganica and INSTM, Università di Bologna, Viale Risorgimento 4, Bologna, Italy.
Hennebicq
Emmanuelle
E
Orlandi
Silvia
S
Muccioli
Luca
L
Beljonne
David
D
Zannoni
Claudio
C
D003198:Computer Simulation; D004735:Energy Transfer; D007700:Kinetics; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D009010:Monte Carlo Method