Shape Selection in Chiral Self-Assembly

TL;DR

This paper investigates how elastic forces and molecular chirality influence the shape of self-assembled helical structures using Monte Carlo simulations, revealing smooth curvature transitions and handedness-dependent aggregate formation.

Contribution

It introduces an accelerated Monte Carlo simulation method to study shape selection in chiral self-assembly, demonstrating the influence of elastic moduli and molecular orientation on aggregate shape and handedness.

Findings

Curvature transitions smoothly from cylindrical to saddle-like.

Aggregates of either handedness can form from single-handed molecules.

Simulation results highlight the role of elastic moduli and molecular orientation.

Abstract

Many biological and synthetic materials self-assemble into helical or twisted aggregates. The shape is determined by a complex interplay between elastic forces and the orientation and chirality of the constituent molecules. We study this interplay through Monte Carlo simulations, with an accelerated algorithm motivated by the growth of an aggregate out of solution. The simulations show that the curvature changes smoothly from cylindrical to saddle-like as the elastic moduli are varied. Remarkably, aggregates of either handedness form from molecules of a single handedness, depending on the molecular orientation.