On the isothermal-isobaric ensemble partition function

Authors
Citation
Kk. Han et Hs. Son, On the isothermal-isobaric ensemble partition function, J CHEM PHYS, 115(16), 2001, pp. 7793-7794
Citations number
9
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
115
Issue
16
Year of publication
2001
Pages
7793 - 7794
Database
ISI
SICI code
0021-9606(20011022)115:16<7793:OTIEPF>2.0.ZU;2-1
Abstract
We briefly review the isothermal-isobaric ensemble partition function corre ctly derived by Corti and Soto-Campos [J. Chem. Phys. 108, 7959 (1998)] fro m the view point of usual simulations in which the external bath of a syste m is appropriately approximated. We show that, for the homogeneous system, the partition function can be reduced to the result of Attard [J. Chem. Phy s. 103, 9884 (1995)] which was criticized by Corti and Soto-Campos. We conc lude that the volume scale cannot be defined in general but in some particu lar cases and the recently controverted volume scales are those of the case s. We also confirm the validity of Brown's [Mol. Phys. 1, 68 (1958)] partit ion function which has never been used in simulations before, by demonstrat ing that it is equivalent to the one of Corti and Soto-Campos. (C) 2001 Ame rican Institute of Physics.