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2008-02-14 - Article/Dans un journal avec peer-review - Anglais - 9 page(s)

Bacchiocchi C., Hennebicq E., Orlandi S., Muccioli L., Beljonne David , Zannoni C., "Reduced Distributed Monopole Model for the Efficient Prediction of Energy Transfer in Condensed Phases" in Journal of Physical Chemistry B, 112, 6, 1752-1760

  • Edition : American Chemical Society, Washington (DC)
  • Codes CREF : Spectroscopie [électromagnétisme, optique, acoustique] (DI1255)
  • Unités de recherche UMONS : Chimie des matériaux nouveaux (S817)
  • Instituts UMONS : Institut de Recherche en Science et Ingénierie des Matériaux (Matériaux)
Texte intégral :

Abstract(s) :

(Anglais) 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.

Notes :
  • (Anglais) Publié le 19 janvier 2008
Identifiants :
  • DOI : 10.1021/jp076732w