Theoretical Calculation of the Liquid—Vapor Coexistence Curve of Water, Chloroform and Methanol with the Cavity-Biased Monte Carlo Method in the Gibbs Ensemble

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