Physics – Chemical Physics
Scientific paper
1999-09-03
"Simulation and Theory of Electrostatic Interactions in Solution," AIP Conference Proceedings 492, eds. L. R. Pratt and G. Hum
Physics
Chemical Physics
30 pages, contribution to Santa Fe Workshop on Treatment of Electrostatic Interactions in Computer Simulation of Condensed Med
Scientific paper
10.1063/1.1301528
A statistical thermodynamic development is given of a new implicit solvent model that avoids the traditional system size limitations of computer simulation of macromolecular solutions with periodic boundary conditions. This implicit solvent model is based upon the quasi-chemical approach, distinct from the common integral equation trunk of the theory of liquid solutions. The physical content of this theory is the hypothesis that a small set of solvent molecules are decisive for these solvation problems. A detailed derivation of the quasi-chemical theory escorts the development of this proposal. The numerical application of the quasi-chemical treatment to Li$^+$ ion hydration in liquid water is used to motivate and exemplify the quasi-chemical theory. Those results underscore the fact that the quasi-chemical approach refines the path for utilization of ion-water cluster results for the statistical thermodynamics of solutions.
Pratt Lawrence R.
Rempe Susan B.
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