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Issue 40, 2019
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Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential

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Abstract

We present a coarse-grained single-site potential for simulating chiral interactions, with adjustable strength, handedness, and preferred twist angle. As an application, we perform basin-hopping global optimisation to predict the favoured geometries for clusters of chiral rods. The morphology phase diagram based upon these predictions has four distinct families, including previously reported structures for potentials that introduce chirality based on shape, such as membranes and helices. The transition between these two configurations reproduces some key features of experimental results for fd bacteriophage. The potential is computationally inexpensive, intuitive, and versatile; we expect it will be useful for large scale simulations of chiral molecules. For chiral particles confined in a cylindrical container we reproduce the behaviour observed for fusilli pasta in a jar. Hence this chiropole potential has the capability to provide insight into structures on both macroscopic and molecular length scales.

Graphical abstract: Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential

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Article information


Submitted
04 Jul 2019
Accepted
30 Sep 2019
First published
03 Oct 2019

Soft Matter, 2019,15, 8147-8155
Article type
Paper

Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential

B. J. Sutherland, S. W. Olesen, H. Kusumaatmaja, J. W. R. Morgan and D. J. Wales, Soft Matter, 2019, 15, 8147
DOI: 10.1039/C9SM01343A

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