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.

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: Sep 30, 2020
• 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
• Public URL: https://durham-repository.worktribe.com/output/1315318