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

Sutherland, B.J.; Olesen, S.W.; Kusumaatmaja, H.; Morgan, J.W.R.; Wales, D.J.

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Authors

B.J. Sutherland

S.W. Olesen

J.W.R. Morgan

D.J. Wales



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.

Citation

Sutherland, B., Olesen, S., Kusumaatmaja, H., Morgan, J., & Wales, D. (2019). Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential. Soft Matter, 15(40), 8147-8155. https://doi.org/10.1039/c9sm01343a

Journal Article Type Article
Acceptance Date Sep 30, 2019
Online Publication Date Oct 3, 2019
Publication Date Oct 28, 2019
Deposit Date Nov 1, 2019
Publicly Available Date Mar 28, 2024
Journal Soft Matter
Print ISSN 1744-683X
Electronic ISSN 1744-6848
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 15
Issue 40
Pages 8147-8155
DOI https://doi.org/10.1039/c9sm01343a

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