Compression of a suspension of helical Yukawa rods

ABSTRACT

We present a Monte Carlo simulation study of the compression of helical Yukawa rods under isobaric conditions. The model is a chiral liquid crystal mesogen, which mimics, for instance, cellulose nanocrystals. It has several parameters (e.g. surface charge and internal pitch), which influence the compression route and the final structure. The strongest dependence of the structure of the condensed phase is found for the internal pitch of the charge helix: decreasing the internal pitch reduces the maximum density under otherwise equal conditions.

GRAPHICAL ABSTRACT

KEYWORDS:

• Compression
• simulation
• chiral liquid crystal
• Yukawa rods
• packing fraction

Acknowledgements

We are grateful to Jan Lagerwall for helpful discussions and thank Sarang Zambare and Lena Beuke for participating/assisting in setting up simulations. The simulations presented in this paper were carried out using the HPC facilities of the University of Luxembourg – see http://hpc.uni.lu[35] and the NEMO cluster of the bwHPC facilities of Baden-Württemberg.

Disclosure statement

No potential conflict of interest was reported by the authors.

ORCID

A. Kuhnhold  http://orcid.org/0000-0003-2538-5392

Notes

1. In the limit of very dilute systems, two charged rods will prefer a crossed configuration to minimise their repulsion energy. However, it is not possible to have pairwise crossed configurations in denser systems. There a parallel alignment is more efficient to reduce the overall repulsion energy. In addition, the director field may be twisted in equilibrium (cholesteric phase) to further reduce the interaction energy.

Additional information

Funding

This work was supported by the Fonds National de la Recherche Luxembourg (Luxembourg National Research Fund) (FNR; project MISONANCE) under Grant code C14/MS/8331546. bwHPC and bwHPC-C5 (http://www.bwhpc-c5.de) were funded by the Ministerium für Wissenschaft, Forschung und Kunst Baden-Württemberg (MWK) and the Deutsche Forschungsgemeinschaft (DFG).