D. Boda et al., A NEW SIMULATION METHOD FOR THE DETERMINATION OF THE VAPOR-LIQUID-EQUILIBRIA IN THE GRAND-CANONICAL ENSEMBLE, Chemical physics letters, 256(4-5), 1996, pp. 474-482
A new simulation method is introduced for the determination of the vap
our-liquid phase separation of pure fluids in the grand canonical ense
mble. It is based on the third-order Taylor series of the pressure wit
h respect to the reciprocal temperature term (beta = 1/kT) and the con
figurational chemical potential. The coefficients of the series can be
obtained via fluctuation formulae by performing grand canonical Monte
Carlo simulations at suitably prescribed vapour- and liquid-phase raw
points, The method was tested on the Lennard-Jones fluid. Though ther
e is some inefficiency in the calculation of the pressure on the liqui
d side, the algorithm enables the derivation of the equilibrium data w
ith satisfactory accuracy.