Research Group of Prof. Dr. M. Griebel
Institute for Numerical Simulation

  author = {M. Griebel and L. Jager},
  title = {The {BGY3dM} model for the approximation of solvent
  journal = {J. Chem. Phys.},
  year = {2008},
  volume = {129},
  number = {17},
  annote = {article},
  pdf = { 1},
  abstract = {We present a new approach for the approximation of solvent
		  densities around solutes of arbitrary shape. Our model
		  represents a three-dimensional 3d Born Green Yvon BGY
		  equation for an arbitrary solute immersed into a molecular
		  M solvent, the BGY3dM model. It comprises the famous
		  Kirkwood approximation as closure relation. The molecules
		  of the solvent are modeled as rigid bodies by taking the
		  limit of an infinite restoring force for the intramolecular
		  interactions. Furthermore, short-range potentials as well
		  as the long-range Coulomb interaction are taken into
		  account. The resulting integro-differential equations are
		  efficiently solved by a Picard iteration and a solution of
		  the linearized equations using Fourier transformations. We
		  compare the results obtained from the presented BGY3dM
		  method with results obtained by extensive molecular
		  dynamics simulations for a HCl-like model solvent.
		  Furthermore, we apply the method to carbon disulfide as
		  solvent. The overall performance of the method is
  doi = {10.1063/1.2991296},
  url = {},
  note = {Copyright 2008 American Institute of Physics. This article
		  may be downloaded for personal use only. Any other use
		  requires prior permission of the author and the American
		  Institute of Physics. A preprint is also available as SFB
		  611 Preprint No. 403}