The structural properties of a two-Yukawa fluid: Simulation and analytical results

The Journal of Chemical Physics
Matteo BroccioSow-Hsin Chen

Abstract

Standard Monte Carlo simulations are carried out to assess the accuracy of theoretical predictions for the structural properties of a model fluid interacting through a hard-core two-Yukawa potential composed of a short-range attractive well next to a hard repulsive core, followed by a smooth, long-range repulsive tail. Theoretical calculations are performed in the framework provided by the Ornstein-Zernike equation, solved either analytically with the mean spherical approximation (MSA) or iteratively with the hypernetted-chain (HNC) closure. Our analysis shows that both theories are generally accurate in a thermodynamic region corresponding to a dense vapor phase around the critical point. For a suitable choice of potential parameters, namely, when the attractive well is deep and/or large enough, the static structure factor displays a secondary low-Q peak. In this case HNC predictions closely follow the simulation results, whereas MSA results progressively worsen the more pronounced this low-Q peak is. We discuss the appearance of such a peak, also experimentally observed in colloidal suspensions and protein solutions, in terms of the formation of equilibrium clusters in the homogeneous fluid.

References

Nov 27, 2004·Nature·Anna StradnerPeter Schurtenberger
Dec 17, 2004·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Jianlan WuSow-Hsin Chen
Mar 3, 2005·The Journal of Chemical Physics·Yun LiuSow-Hsin Chen

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Citations

Jan 10, 2012·The Journal of Chemical Physics·Maria Grazia OrtoreFrancesco Spinozzi
Jan 11, 2007·The Journal of Chemical Physics·A J ArcherL Reatto
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