Phase diagram of two-dimensional hard rods from fundamental mixed measure density functional theory
- Wittmann, René Department of Physics, University of Fribourg, Switzerland
- Sitta, Christoph E. Institut für Theoretische Physik II, Weiche Materie, Heinrich-Heine-Universität Düsseldorf, Germany
- Smallenburg, Frank Institut für Theoretische Physik II, Weiche Materie, Heinrich-Heine-Universität Düsseldorf, Germany
- Löwen, Hartmut Institut für Theoretische Physik II, Weiche Materie, Heinrich-Heine-Universität Düsseldorf, Germany
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05.10.2017
Published in:
- The Journal of Chemical Physics. - 2017, vol. 147, no. 13, p. 134908
English
A density functional theory for the bulk phase diagram of two-dimensional orientable hard rods is proposed and tested against Monte Carlo computer simulation data. In detail, an explicit density functional is derived from fundamental mixed measure theory and freely minimized numerically for hard discorectangles. The phase diagram, which involves stable isotropic, nematic, smectic, and crystalline phases, is obtained and shows good agreement with the simulation data. Our functional is valid for a multicomponent mixture of hard particles with arbitrary convex shapes and provides a reliable starting point to explore various inhomogeneous situations of two-dimensional hard rods and their Brownian dynamics.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Physique
- Language
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- English
- Classification
- Physics
- License
- License undefined
- Identifiers
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- RERO DOC 305783
- DOI 10.1063/1.4996131
- Persistent URL
- https://folia.unifr.ch/unifr/documents/306120
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