We have proposed an extension of the NpT plus test particle method (Boda, D., Liszi, J., and Szalai, I., 1995, Chem. Phys. Lett., 235, 140). Here, it is applied to determine the vapour-liquid equilibrium of a Stockmayer fluid with reduced dipole moment μ*2 = μ2/ϵσ3 = 1·0. On the basis of this method a procedure is also suggested to calculate the dielectric constant along the coexistence curve. Our phase equilibrium results show good agreement with Gibbs ensemble simulation and perturbation theory data. The predicted dielectric constants are also given along the coexistence curve.
ASJC Scopus subject areas
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry