Computer simulation of self-assembly of cone-shaped nanoparticles

Abstract

The self-assembly of cone-shaped particles into vesicle-like structures is an interesting yet poorly understood topic, of which its interpretation may assist in the exploration of beneficial applications of vesicles in drug and gene delivery. In the present work, two kinds of cone-like particles are modelled: one is the AB type with a Janus structure and the other is the BAB type with a sandwich structure that increases interaction specificity. Details of the assembled structures and kinetic mechanism of particle assembly are provided using Brownian dynamics simulations. Cluster growth follows the nucleation and growth mechanism in which each free particle is added to the growing seeds. The more specific interactions of the BAB-type particles reduce the growth rate compared to that of the AB-type ones. The cluster size is in good agreement with theoretical results, more dependent on the cone angle, and less dependent on the particle structure (i.e. AB type and BAB type), and the cluster geometries are co-determined by the cone angle, cone shape and particle structure, containing partial curved structures, malformed vesicles, perfect vesicles and closed large aggregates. Simulation results are anticipated to provide guidance for the design of non-spherical particles suitable for the assembly of nanostructures in materials science.