Regensburg 2007 – wissenschaftliches Programm

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DY: Fachverband Dynamik und Statistische Physik

DY 29: Soft matter

DY 29.4: Vortrag

Donnerstag, 29. März 2007, 14:45–15:00, H3

Structure of the inhomogeneous hard-spherocylinder fluid from an improved density functional theory — •Hendrik Hansen-Goos^1,2 and Klaus Mecke³ — ¹Max-Planck-Institut für Metallforschung, Heisenbergstr. 3, 70569 Stuttgart — ²ITAP, Universität Stuttgart, Pfaffenwaldring 57, 70569 Stuttgart — ³ITP, Universität Erlangen-Nürnberg, Staudtstr. 7, 91058 Erlangen

The performance of a new density functional theory (DFT) for fluids of nonspherical hard particles is tested in a study of structural properties of the inhomogeneous hard-spherocylinder fluid. The new DFT results from an extension of Rosenfeld’s fundamental measure theory (FMT) [1] which is based on a deconvolution of the Mayer-f-function into weight functions encoding the geometry of the constituents. While in the case of hard-sphere mixtures an exact deconvolution is feasible, for nonspherical particles it holds only as an approximation. Using a result from differential geometry it is possible to improve the approximate deconvolution compared to the one of Rosenfeld. The performance of the resulting DFT is shown to improve w.r.t. the original FMT by comparing with results from Monte-Carlo simulations of the inhomogeneous hard-spherocylinder fluid. The connection of the new FMT with the version of Tarazona [2] is established. Tarazona’s modification in order to avoid spurious divergencies for the hard-sphere crystal can be understood as a stabilization of the theory against deviations from sphericity.

[1] Y. Rosenfeld, Phys. Rev. Lett. 63, 980 (1989); [2] P. Tarazona, Phys. Rev. Lett. 84, 694 (2000).