Two new versions (NpH and μVL) of the Gibbs ensemble Monte Carlo simulation for pure fluids are suggested. These procedures allow the change of heat between the correlated subsystems. In the determination of the vapour-liquid coexistence, the capability of the new algorithms is similar to that of the original (NVT) method, however, in the determination of the vapour pressure curves, the NpH version has some advantage over the others.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry