Research Group of Prof. Dr. M. Griebel
Institute for Numerical Simulation
maximize
[1] M. Griebel and L. Jager. The BGY3dM model for the approximation of solvent densities. J. Chem. Phys., 129(17), 2008. 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.
bib | DOI | http | .pdf 1 ]
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 promising.