Finite-size effects in molecular dynamics simulations: Static structure factor and compressibility. II. Application to a model krypton fluid

Abstract

The method described in the preceding paper [J. J. Salacuse, A. R. Denton, and P. A. Egelstaff, preceding paper, Phys. Rev. E 53, 2382 (1996)] for computing the static structure factor S(Q) of a bulk fluid is used to analyze molecular dynamics computer simulation data for a model krypton fluid whose atoms interact via a truncated Aziz pair potential. Simulations have been carried out for two system sizes of N=706 and 2048 particles and two thermodynamic states, described by a common reduced temperature ${\mathit{T}}^{\mathrm{*}}$=1.51 and reduced densities ${\mathrm{\ensuremath{\rho}}}^{\mathrm{*}}$=0.25 and 0.4. Results presented include the N-particle radial distribution function ${\mathit{g}}_{\mathit{N}}$(r) and the bulk static structure factor S(Q). In addition we calculate the direct correlation function c(r) from the full S(Q). In comparison with corresponding predictions of the modified hypernetted chain theory, the results are generally in excellent agreement at all r and Q, to within random statistical errors in the simulation data. \textcopyright{} 1996 The American Physical Society.