Format

Send to

Choose Destination
Soft Matter. 2019 Oct 28;15(40):8147-8155. doi: 10.1039/c9sm01343a. Epub 2019 Oct 7.

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

Author information

1
Physical & Theoretical Chemistry Laboratory, South Parks Road, Oxford OX1 3QZ, UK.
2
Harvard T. H. Chan School of Public Health, 677 Huntington Avenue, Boston, MA 02115, USA.
3
Department of Physics, University of Durham, South Road, Durham, DH1 3LE, UK. halim.kusumaatmaja@durham.ac.uk.
4
University Chemical Laboratories, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. dw34@cam.ac.uk.

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.

PMID:
31589219
DOI:
10.1039/c9sm01343a

Supplemental Content

Full text links

Icon for Royal Society of Chemistry
Loading ...
Support Center