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Locally adaptive method to define coordination shell

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Published
Article number084108
<mark>Journal publication date</mark>28/08/2016
<mark>Journal</mark>Journal of Chemical Physics
Issue number8
Volume145
Publication StatusPublished
<mark>Original language</mark>English

Abstract

An algorithm is presented to define a particle’s coordination shell for any collection of particles. It requires only the particles’ positions and no pre-existing knowledge or parameters beyond those already in the force field. A particle’s shell is taken to be all particles that are not blocked by any other particle and not further away than a blocked particle. Because blocking is based on two distances and an angle for triplets of particles, it is called the relative angular distance (RAD) algorithm. RAD is applied to Lennard-Jones particles in molecular dynamics simulations of crystalline, liquid, and gaseous phases at various temperatures and densities. RAD coordination shells agree well with those from a cut-off in the radial distribution function for the crystals and liquids and are slightly higher for the gas.