SENSITIVITY ANALYSIS OF SOME THERMODYNAMIC PROPERTIES OF 2-CENTERS LENNARD-JONES LIQUIDS

Authors
KRISTOF T LISZI J
Citation
T. Kristof et J. Liszi, SENSITIVITY ANALYSIS OF SOME THERMODYNAMIC PROPERTIES OF 2-CENTERS LENNARD-JONES LIQUIDS, Zeitschrift für physikalische Chemie, 190, 1995, pp. 289-297
Citations number
14
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Journal title
Zeitschrift für physikalische Chemie → ACNP
ISSN journal
09429352
Volume
190
Year of publication
1995
Part
2
Pages
289 - 297
Database
ISI
SICI code
0942-9352(1995)190:<289:SAOSTP>2.0.ZU;2-H
Abstract
Sensitivity analysis of various thermodynamic properties of two differ ent 2-centres Lennard-Jones model liquids was performed. The partial d erivatives of the internal energies, average virial pressures and chem ical potentials with respect to the intermolecular potential parameter s were determined by Monte Carlo simulations in the canonical, and in the isothermal-isobaric ensembles using analytical formulas. The resul ts emphasize the dissimilarity of the two different simulation methods applied.