SCALED PARTICLE THEORY AND THE EFFICIENT CALCULATION OF THE CHEMICAL-POTENTIAL OF HARD-SPHERES IN THE NVT ENSEMBLE

Authors
Citation
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
Citations number
16
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
08927022
Volume
12
Issue
1
Year of publication
1994
Pages
23 - 31
Database
ISI
SICI code
0892-7022(1994)12:1<23:SPTATE>2.0.ZU;2-C
Abstract
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.