A new RISM integral equation for solvated polymers

✍ Scribed by Fumio Hirata; Ronald M. Levy

• Publisher: Elsevier Science
• Year: 1987
• Tongue: English
• Weight: 548 KB
• Volume: 136
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(87)80249-x

✦ Synopsis

A new RISM integral equation suitable for treating solute-solvent interactions when the solute contains periodicity is presented. The essential feature is the introduction of a new intramolecular correlation function for the solute, which is a sum of the intramolecular correlation functions in the old theory over the periodic cells of the solute. The theory can be used to study polyelectrolyte properties in solution, including solvent effects on biopolymers. As a first application, simple models are considered in which atoms are arranged along a linear chain and on a helix. The results are compared with computer simulations for a linear chain of ions in water.