Simulated nanoparticle assembly using protoparticles (SNAP)

Abstract

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 disorder 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.