Theoretical Calculation of the Liquid-Vapor Coexistence Curve of
Water, Chloroform and Methanol with the Cavity-Biased Monte Carlo
Method in the Gibbs Ensemble
Abstract:
The Gibbs ensemble computer simulation method of Panagiotopoulos
is combined by the cavity-biased sampling technique used
previously in the grand-canonical ensemble. The combined
technique is applied to the determination of the liquid-vapor
coexistence curve of the Lennard Jones fluid as a test case, two
water models (SPC and TIP4P) as well as methanol and chloroform,
both described with the OPLS model. The application of the
virial-biased sampling technique, used earlier in the isobaric
ensemble is also discussed.