http://orcid.org/0000-0003-2538-5392
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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
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[Citation35] 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.