Methods and devices for determining bonds in particle trajectories

Abstract

A method for determining bonds in particle trajectories, including the steps of obtaining a data set of particle trajectories in a material system, dynamically identifying bonds between particles in the material system, wherein dynamically identifying bonds includes selecting a candidate bond comprising a pair of particles, and determining the candidate bond as bound if: the pair of particles are closer than a predetermined maximum distance based on a combination of particle radii of the pair of particles over a first predetermined time period. During a second predetermined time period, an average distance between the pair of particles is within a tolerance associated with at least one of: a peak of a partial radial distribution function or a measure of equilibrium bond length, or nearest neighbour distance of the pair of particles; and a first particle in the candidate bond is not present within an exclusion body associated with the second particle in the candidate bond and any other particle, or fulfils a bond-length criterion if being present within said exclusion body over a third predetermined time period.

Dependencies are inferred from the claim text.