Comparative study on solvation free energy expressions in reference interaction site model integral equation theory.
The performance of the recently proposed partial wave (PW) free energy functional is compared with those of two previous expressions, Gaussian fluctuation (GF) and hypernetted chain (HNC), within the reference interaction site model framework. The applications to the calculations of ambient and supercritical water, solvation free energies of organic molecules, and partition coefficients clearly show that the PW and GF free energy expressions provide more reliable results than the HNC functional, indicating rather associative situations of geometry in ordinary liquids of medium-sized molecules.
Sato
Kazuto
K
Graduate School of Information Science, Nagoya University, Chikusa-ku Nagoya, 464-8601 Japan.
Chuman
Hiroshi
H
Ten-no
Seiichiro
S
D008962:Models, Theoretical; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D012997:Solvents; D014867:Water