In this work, we are using molecular dynamics simulation to investigate the principles by which highly anisotropic nanostructures nucleate and grow. Using mixtures of relatively simple objects – discotic ellipsoids in an explicit solvent of spheres – we have found systems whose complex assembly processes are fully accessible to standard simulation methods, without recourse to acceleration schemes such as forward flux sampling and meta-dynamics.

From this, we systematically find structures which grow either straight or exhibit spontaneous twist, depending on the interaction strengths applied. This work also exposes the importance of interplay between thermodynamic and kinetic effects during the hierarchical self-assembly of nano-objects such as fibres and ribbons. Thus, in studying the development of structures via clearly identifiable intermediates, we find ways by which to switch the final endpoint by first understanding the full pathway from monomer units upwards.

Reference

P. Prybytak, W. J. Frith and D. J. Cleaver “Hierarchical self-assembly of chiral fibres from achiral particles” Interface Focus 2, 651 (2012)