Journal of Chemical Physics, Vol.100, No.9, 6846-6856, 1994
Solvation Potentials for Macromolecules
A solvation potential replaces the problem of the conformation of a molecule in solution with the problem of the conformation of a single molecule in an external field. Practical solvation potentials for macromolecules treated with an interaction-site model must be site-pairwise additive. A key requirement for accuracy of a pairwise additive potential is the inclusion to some degree of the intramolecular screening of the solvent-mediated interactions between sites. We analyze this requirement from a diagrammatic point of view and suggest it explains the accuracy of the "Gaussian-fluctuation’; approximate potential relative to the superposition approximation. Our potential, the presentation of which is the concrete contribution here. In the following paper this new potential is tested for a model linear nonpolar polymer.
Keywords:DENSITY FUNCTIONAL THEORY;INTEGRAL-EQUATION THEORY;NONUNIFORM POLYATOMIC SYSTEMS;SMALL CHAIN MOLECULES;MODEL POLARON THEORY;STATISTICAL-MECHANICS;INTRAMOLECULAR STRUCTURES;CHEMICAL-EQUILIBRIA;EXCESS ELECTRONS;RISM EQUATION