Simulated nanoparticle assembly using protoparticles (SNAP)

Abstract

Many functional properties of particle system rely on collective behaviour and the type of superstructures formed when thousands of particles come together. Self-assembly, agglomeration and aggregation depend sensitively on the size and shape of particles present, as well as the size distribution and the mixtures of shapes within a given sample, which makes simulation of these superstructures and their properties challenging. Here we present a new, flexible, software package for the simulations of ordered and disordered aggregates of faceted polyhedral particle from the nanoscale to the micron-scale, which is capable of including size distributions and mixtures of multiple particle shapes defined by the User, subject to additional User-defined interactions. Following relaxation using molecular dynamics a number of characterisation tools are provided, including interfacial probabilities and distribution functions. The software is applicable to a range of problems from nanoparticle assembly to additive manufacturing.