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
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.