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EnglishWe 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.
| Titolo: | A “reduced” distributed monopole model for the efficient prediction of energy transfer in condensed phases | |
| Autore/i: | C. Bacchiocchi; E. Hennebicq; ORLANDI, SILVIA; MUCCIOLI, LUCA; D. Beljonne; ZANNONI, CLAUDIO | |
| Autore/i Unibo: | ||
| Anno: | 2008 | |
| Rivista: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/jp076732w | |
| Abstract: | 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. | |
| Data prodotto definitivo in UGOV: | 2008-02-13 00:28:15 | |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
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