TY - JOUR

T1 - Locally adaptive method to define coordination shell

AU - Higham, J.

AU - Henchman, R.H.

PY - 2016/8/28

Y1 - 2016/8/28

N2 - 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.

AB - 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.

U2 - 10.1063/1.4961439

DO - 10.1063/1.4961439

M3 - Journal article

VL - 145

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 8

M1 - 084108

ER -