Fundamental Measure Theory for Inhomogeneous Fluids of Nonspherical Hard Particles

Hansen-Goos H, Mecke K (2009)

Publication Status: Published

Publication Type: Journal article

Publication year: 2009

Journal

Physical Review Letters American Physical Society

Publisher: AMER PHYSICAL SOC

Book Volume: 102

Journal Issue: 1

DOI: 10.1103/PhysRevLett.102.018302

Abstract

Using the Gauss-Bonnet theorem we deconvolute exactly the Mayer f-function for arbitrarily shaped convex hard bodies in a series of tensorial weight functions, each depending only on the shape of a single particle. This geometric result allows the derivation of a free energy density functional for inhomogeneous hard-body fluids which reduces to Rosenfeld's fundamental measure theory [Phys. Rev. Lett. 63, 980 (1989)] when applied to hard spheres. The functional captures the isotropic-nematic transition for the hard-spherocylinder fluid in contrast with previous attempts. Comparing with data from Monte Carlo simulations for hard spherocylinders in contact with a planar hard wall, we show that the new functional also improves upon previous functionals in the description of inhomogeneous isotropic fluids.

Authors with CRIS profile

Klaus Mecke Lehrstuhl für Theoretische Physik

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials (EAM)

Involved external institutions

Max Planck Institute for Intelligent Systems (MPI-IS) / Max-Planck-Institut für Intelligente Systeme DE Germany (DE)

How to cite

APA:

Hansen-Goos, H., & Mecke, K. (2009). Fundamental Measure Theory for Inhomogeneous Fluids of Nonspherical Hard Particles. Physical Review Letters, 102(1). https://doi.org/10.1103/PhysRevLett.102.018302

MLA:

Hansen-Goos, Hendrik, and Klaus Mecke. "Fundamental Measure Theory for Inhomogeneous Fluids of Nonspherical Hard Particles." Physical Review Letters 102.1 (2009).

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