[en] 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.
Disciplines :
Physics
Author, co-author :
Bacchiocchi, C.
Hennebicq, E.
Orlandi, S.
Muccioli, L.
Beljonne, David ; Université de Mons > Faculté de Médecine et de Pharmacie > Chimie générale, organique et biomédicale ; Université de Mons > Faculté des Sciences > Chimie des matériaux nouveaux
Zannoni, C.
Language :
English
Title :
Reduced Distributed Monopole Model for the Efficient Prediction of Energy Transfer in Condensed Phases
Publication date :
14 February 2008
Journal title :
Journal of Physical Chemistry B
ISSN :
1520-6106
Publisher :
American Chemical Society, United States - District of Columbia
Volume :
112
Issue :
6
Pages :
1752-1760
Peer reviewed :
Peer Reviewed verified by ORBi
Research unit :
S817 - Chimie des matériaux nouveaux
Research institute :
R400 - Institut de Recherche en Science et Ingénierie des Matériaux