THEORETICAL CALCULATION OF THE LIQUID-VAPOR COEXISTENCE CURVE OF WATER, CHLOROFORM AND METHANOL WITH THE CAVITY-BIASED MONTE-CARLO METHOD IN THE GIBBS ENSEMBLE

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-based sampling technique, used earlier in the isobaric ensemble is also discussed.