✦ LIBER ✦

Calculation of the entropy and the chemical potential of fluids and solids from the radial free-space distribution function

✍ Scribed by Byoung Jip Yoon; Seung Do Hong; Mu Shik Jhon; Harold A. Scheraga

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 427 KB
Volume: 181
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)90224-w

No coin nor oath required. For personal study only.

✦ Synopsis

A method for calculating the entropy and the chemical potential of fluids and solids from the radial free-space distribution function (RFSDF) is proposed. The free volume is obtained from the RFSDF by eliminating the arbitrary definition ofa cell and the imposition of a cut-off distance that were used in the theory of the previous paper. The RFSDF has a constant value (defined here as y,) at distances larger than the radius of the cell; ym is calculated by averaging the RFSDFs at these larger distances. This new method overcomes the usual difficulties appearing in the calculation of the free energy. and leads to results that are comparable to those obtained by other methods.

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