"Reduced" distributed monopole model for the efficient prediction of energy transfer in condensed phases

J Phys Chem B. 2008 Feb 14;112(6):1752-60. doi: 10.1021/jp076732w. Epub 2008 Jan 19.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Energy Transfer*
  • Kinetics
  • Models, Chemical*
  • Models, Molecular
  • Models, Statistical
  • Monte Carlo Method