DOI: 10.1063/1.480598. A simulation study of the decay of the pair correlation function in simple fluids

A simulation study of the decay of the pair correlation function in simple fluids

10.1063/1.480598

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Monte Carlo simulations are used to investigate the asymptotic decay of the total pairwise correlation function h(r) for some model fluids. We determine the poles of the Fourier transform ĥ(q) from the direct correlation function c(r). The leading poles determine the ultimate, r→∞, decay of h(r). For the truncated and shifted Lennard-Jones fluid we calculate the Fisher–Widom (disorder) line in the temperature-density (T,ρ) plane where the ultimate decay of rh(r) crosses over from monotonic (exponential) to exponentially damped oscillatory decay. This line lies close to that obtained in an earlier integral-equation [hypernetted chain-soft core mean spherical approximation (HMSA)] study. For states on the monotonic side of the disorder line, h(r) has a finite number of oscillations and we determine the boundaries which mark regions in the (T,ρ) plane where h(r) has a given number of zeros using a random-phase approximation for c(r). In the case of the hard-sphere fluid, the ultimate decay of h(r) is oscillatory for all densities and we find that simulation results for the period and (exponential) decay length of the oscillations are in good overall agreement with those of Percus–Yevick theory, although there is some indication that systematic differences develop for high-density states ρ*⩾0.85.

Bibliography

Dijkstra, M., & Evans, R. (2000). A simulation study of the decay of the pair correlation function in simple fluids. The Journal of Chemical Physics, 112(3), 1449â1456.

Authors 2

Marjolein Dijkstra (first)
Robert Evans (additional)

References 20 Referenced 61

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:19 a.m.)
Deposited	2 years, 2 months ago (June 26, 2023, 10:55 a.m.)
Indexed	3 weeks ago (Aug. 6, 2025, 9:44 a.m.)
Issued	25 years, 7 months ago (Jan. 15, 2000)
Published	25 years, 7 months ago (Jan. 15, 2000)
Published Print	25 years, 7 months ago (Jan. 15, 2000)

Funders 0

None

BibTeX

@article{Dijkstra_2000, title={A simulation study of the decay of the pair correlation function in simple fluids}, volume={112}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.480598}, DOI={10.1063/1.480598}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Dijkstra, Marjolein and Evans, Robert}, year={2000}, month=jan, pages={1449–1456} }

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