Abstract
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 analysis suggests a new approximate potential that we call a "Percus-Yevick-style" solvation 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.
Original language | English (US) |
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Pages (from-to) | 6846-6856 |
Number of pages | 11 |
Journal | The Journal of Chemical Physics |
Volume | 100 |
Issue number | 9 |
DOIs | |
State | Published - 1994 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry