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

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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.



3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences, 51 Physical Sciences

Journal Title

Soft Matter

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Royal Society of Chemistry (RSC)


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Engineering and Physical Sciences Research Council (EP/H042660/1)
European Research Council (267369)
Engineering and Physical Sciences Research Council (EP/N035003/1)
SWO gratefully acknowledges the financial support of the Dr Herchel Smith Fellowship provided by Williams College, Williamstown,MA. This work was also supported by the EPSRC and the ERC. Data may be accessed at