Fundamental measure theory for non-spherical hard particles: predicting liquid crystal properties from the particle shape
- Wittmann, René Department of Physics, University of Fribourg, Switzerland - Institut für Theoretische Physik, Universität Erlangen-Nürnberg, Erlangen, Germany
- Marechal, Matthieu Institut für Theoretische Physik, Universität Erlangen-Nürnberg, Erlangen, Germany
- Mecke, Klaus Institut für Theoretische Physik, Universität Erlangen-Nürnberg, Erlangen, Germany
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26.04.2016
Published in:
- Journal of Physics: Condensed Matter. - 2016, vol. 28, no. 24, p. 244003
English
Density functional theory (DFT) for hard bodies provides a theoretical description of the effect of particle shape on inhomogeneous fluids. We present improvements of the DFT framework fundamental measure theory (FMT) for hard bodies and validate these improvements for hard spherocylinders. To keep the paper self-contained, we first discuss the recent advances in FMT for hard bodies that lead to the introduction of fundamental mixed measure theory (FMMT) in our previous paper (2015 Europhys. Lett. 109 26003). Subsequently, we provide an efficient semi-empirical alternative to FMMT and show that the phase diagram for spherocylinders is described with similar accuracy in both versions of the theory. Finally, we present a semi-empirical modification of FMMT whose predictions for the phase diagram for spherocylinders are in excellent quantitative agreement with computer simulation results.
- 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 261176
- DOI 10.1088/0953-8984/28/24/244003
- Persistent URL
- https://folia.unifr.ch/unifr/documents/304917
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