NEW GIBBS ENSEMBLE MONTE-CARLO SIMULATION METHODS FOR THE DETERMINATION OF THE VAPOR-LIQUID-EQUILIBRIA OF PURE FLUIDS

Authors
KRISTOF T LISZI J
Citation
T. Kristof et J. Liszi, NEW GIBBS ENSEMBLE MONTE-CARLO SIMULATION METHODS FOR THE DETERMINATION OF THE VAPOR-LIQUID-EQUILIBRIA OF PURE FLUIDS, Magyar kemiai folyoirat, 103(11), 1997, pp. 540-547
Citations number
20
Categorie Soggetti
Chemistry
Journal title
Magyar kemiai folyoirat → ACNP
ISSN journal
14189933
Volume
103
Issue
11
Year of publication
1997
Pages
540 - 547
Database
ISI
SICI code
1418-9933(1997)103:11<540:NGEMSM>2.0.ZU;2-M
Abstract
Two new versions (NpH and mu VL) of the Gibbs ensemble Monte Carlo sim ulation for pure fluids are suggested. These schemes allow the exchang e of heat between the correlated subsystems. In the determination of t he vapour-liquid coexistence the capabilities of the new algorithms ar e similar to that of the conventional (NVT) method, however, the NpH v ersion shows some advantages over the others.