Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2003-01-19
Physics
Condensed Matter
Statistical Mechanics
10 pages, 4 figures; submitted to J. Chem. Phys
Scientific paper
10.1063/1.1563592
This paper determines the excess free energy associated with the formation of a spherical cavity in a hard sphere fluid. The solvation free energy can be calculated by integration of the structural changes induced by inserting the cavity using a number of different exact thermodynamic pathways. We consider three such pathways, including a new density route derived here. Structural information about the nonuniform hard sphere fluid in the presence of a general external field is given by the recently developed hydrostatic linear response (HLR) integral equation. Use of the HLR results in the different pathways gives a generally accurate determination of the solvation free energy for cavities over a wide range of sizes, from zero to infinity. Results for a related method, the Gaussian Field Model, are also discussed.
Chen Yng-Gwei
Weeks John D.
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