S. Labik et Wr. Smith, SCALED PARTICLE THEORY AND THE EFFICIENT CALCULATION OF THE CHEMICAL-POTENTIAL OF HARD-SPHERES IN THE NVT ENSEMBLE, Molecular simulation, 12(1), 1994, pp. 23-31
We propose and test a new method for calculating the chemical potentia
l of a hard-sphere fluid using Monte Carlo calculations in the NVT ens
emble, which we call the SP-MC method. The method employs ideas from s
caled particle theory (SPT), including a recent new SPT result of Smit
h and Labik for hard-sphere mixtures. The method is based on the calcu
lation of the chemical potential at infinite dilution of a series of h
ard spheres of smaller diameter than that of the system of interest. U
sing this easily obtained data in conjunction with theoretical conside
rations, the chemical potential of the hard-sphere system may be accur
ately obtained. The SP-MC method is more precise than any other curren
tly available method, and it can be used up to extremely high densitie
s, including into the metastable region.