Citation
T. Kristof et J. Liszi, EFFECTIVE INTERMOLECULAR POTENTIAL FOR FLUID HYDROGEN-SULFIDE, JOURNAL OF PHYSICAL CHEMISTRY B, 101(28), 1997, pp. 5480-5483
Citations number
12
Categorie Soggetti
Chemistry Physical
Journal title
JOURNAL OF PHYSICAL CHEMISTRY B
ISSN journal
15206106
→ ACNP
Volume
101
Issue
28
Year of publication
1997
Pages
5480 - 5483
Database
ISI
SICI code
1089-5647(1997)101:28<5480:EIPFFH>2.0.ZU;2-U
Abstract
A recently developed version of the Gibbs ensemble Monte Carlo techniq
ue is used for the determination of vapor-liquid equilibria of potenti
al models for hydrogen sulfide. By fitting to experimental saturation
properties of the substance, an optimized effective pair potential is
parametrized on the basis of an existing four-site model of Lennard-Jo
nes plus point charge type. The new model reproduces well also the cri
tical properties and the structural characteristics of the substance.