Molecular dynamics simulations of local field factors

摘要

In the present work,the authors evaluate a scheme based on moldcular dynamics to derive local field factors.These are given without any assumption of a cavity by fitting the Langevin functions to the order parameters obtained from the molecular dynamics simulations.The local field factors so obtained,with the detailed chromophore-solvent interactions and solvent structures taken into account,are much smaller than those calculated from the conventional Onsager and Lorentz models.A numerical demonstration is given for two typical organic chromophore molecules,p-nitroaniline and p-nitro-N,N-dimethylaniline dissolved in chloroform.