T. Kristof et J. Liszi, SENSITIVITY ANALYSIS OF THE VAPOR-LIQUID PHASE-EQUILIBRIA OF A MODEL OF LIQUID CARBON-DISULFIDE, Zeitschrift für physikalische Chemie, 194, 1996, pp. 263-272
Citations number
30
Categorie Soggetti
Chemistry Physical","Physics, Atomic, Molecular & Chemical
Sensitivity analysis of the vapour-liquid phase equilibrium properties
of a three-centre Lennard-Jones model for liquid carbon disulphide wa
s performed. The partial derivatives of the internal energies and dens
ities with respect to the intermolecular potential parameters were det
ermined by Monte Carlo simulations in the Gibbs ensemble using analyti
cal formulas. The method is an efficient tool for refining effective i
ntermolecular potentials by fitting to experimental saturation propert
ies.