CALCULATION OF THERMODYNAMIC DERIVATIVES FROM NPT COMPUTER-SIMULATIONIN COMBINATION WITH THE KIRKWOOD-BUFF THEORY

Authors
LIU A BECK TL
Citation
A. Liu et Tl. Beck, CALCULATION OF THERMODYNAMIC DERIVATIVES FROM NPT COMPUTER-SIMULATIONIN COMBINATION WITH THE KIRKWOOD-BUFF THEORY, Chemical physics letters, 258(1-2), 1996, pp. 271-275
Citations number
20
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
258
Issue
1-2
Year of publication
1996
Pages
271 - 275
Database
ISI
SICI code
0009-2614(1996)258:1-2<271:COTDFN>2.0.ZU;2-S
Abstract
We report simulation results on argon-krypton mixtures using the diffe rence method and calculate the Kirkwood-Buff integrals using its inver sion procedure. The linearity of the integrals of the direct correlati on functions C-AB/C-AA versus C-BB/C-AA of these mixtures was verified .