title: Molecular dynamics simulations of local field factors.
abstract: In the present work, the authors evaluate a scheme based on molecular 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.
authors.affiliation: Laboratory for Advanced Materials and Institute of Fine Chemicals, East China University of Science and Technology, Shanghai 200237, People's Republic of China.
authors.forename: Qiong
authors.initials: Q
authors.lastname: Zhang
authors.forename: Yaoquan
authors.initials: Y
authors.lastname: Tu
authors.forename: He
authors.initials: H
authors.lastname: Tian
authors.forename: Hans
authors.initials: H
authors.lastname: Agren