S. Labik et al., The SP-MC computer simulation method for calculating the chemical potential of the square-well fluid, MOLEC PHYS, 96(5), 1999, pp. 849-854
The efficient recently proposed SP-MC method for calculating the chemical p
otential of hard-body fluids at very high densities by computer simulation
is extended to the case of the square-well fluid. Results are obtained for
the square-well fluid with energy width parameter lambda = 1.5. The impleme
ntation of the method takes into account a discontinuity in the third deriv
ative with respect to core size of the chemical potential at infinite dilut
ion of a test particle in the fluid. We note the implications of this disco
ntinuity for the SP-MC method for larger values of lambda and for equations
of state for square-well fluid mixtures. Chemical potentials have been sim
ulated at two high densities over a range of temperatures. We additionally
present new simulation results for the compressibility factor and the inter
nal energies of the fluid at these state points, and perform thermodynamic
consistency calculations involving these quantities and the chemical potent
ials. The results are also compared with those of a recently-published equa
tion of state.