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

J. J. Salacuse, A. R. Denton, P. A. Egelstaff, M. Tau, and L. Reatto
Phys. Rev. E 53, 2390 – Published 1 March 1996
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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 T*=1.51 and reduced densities ρ*=0.25 and 0.4. Results presented include the N-particle radial distribution function gN(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. © 1996 The American Physical Society.

  • Received 26 January 1995

DOI:https://doi.org/10.1103/PhysRevE.53.2390

©1996 American Physical Society

Authors & Affiliations

J. J. Salacuse

  • Science and Mathematics Department, GMI Engineering and Management Institute, 1700 West Third Avenue, Flint, Michigan 48502-2276

A. R. Denton and P. A. Egelstaff

  • Department of Physics, University of Guelph, Guelph, Ontario, Canada N1G 2W1

M. Tau

  • Dipartimento di Fisica dell’Università, Viale delle Scienze, I 43100, Parma, Italy

L. Reatto

  • Dipartimento di Fisica dell’Università, via Celoria 16, 20133, Milano, Italy

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Vol. 53, Iss. 3 — March 1996

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