Fundamental measure theory for non-spherical hard particles: predicting liquid crystal properties from the particle shape

Journal article


Publication Details

Author(s): Wittmann R, Marechal M, Mecke K
Journal: Journal of Physics: Condensed Matter
Publisher: IOP PUBLISHING LTD
Publication year: 2016
Volume: 28
Journal issue: 24
ISSN: 0953-8984
eISSN: 1361-648X


Abstract

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.


FAU Authors / FAU Editors

Marechal, Mattheus Dr.
Lehrstuhl für Theoretische Physik
Mecke, Klaus Prof. Dr.
Lehrstuhl für Theoretische Physik


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


External institutions with authors

University of Fribourg / Universitè de Fribourg


Research Fields

A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Wittmann, R., Marechal, M., & Mecke, K. (2016). Fundamental measure theory for non-spherical hard particles: predicting liquid crystal properties from the particle shape. Journal of Physics: Condensed Matter, 28(24). https://dx.doi.org/10.1088/0953-8984/28/24/244003

MLA:
Wittmann, Rene, Mattheus Marechal, and Klaus Mecke. "Fundamental measure theory for non-spherical hard particles: predicting liquid crystal properties from the particle shape." Journal of Physics: Condensed Matter 28.24 (2016).

BibTeX: 

Last updated on 2018-10-08 at 19:39