Classical statistical mechanics in the μVL and μpR ensembles
Publication date
2023-06-12
Document type
Forschungsartikel
Author
Ströker, Philipp
Organisational unit
Publisher
American Physical Society
Series or journal
Physical Review E
ISSN
Periodical volume
107
Periodical issue
6
Article ID
064112
Peer-reviewed
✅
Part of the university bibliography
✅
Language
English
Abstract
Molecular expressions for thermodynamic properties and derivatives of the entropy up to third order in the adiabatic grand-isochoric μVL and adiabatic grand-isobaric μpR ensembles are systematically derived using the methodology developed by Lustig for the microcanonical and canonical ensembles [J. Chem. Phys. 100, 3048 (1994); Mol. Phys. 110, 3041 (2012)]. They are expressed by phase-space functions, which represent derivatives of the entropy with respect to the chemical potential, the volume, and the Hill energy L in the μVL ensemble and with respect to the chemical potential, the pressure, and the Ray energy R in the μpR ensemble. The derived expressions are validated for both ensembles by Monte Carlo simulations for the simple Lennard-Jones model fluid at three selected state points.
Cite as
Phys. Rev. E 107, 064112 (2023)
Version
Published version
Access right on openHSU
Open access