Definition and detection of contact in atomistic simulations

Molecular dynamics simulations of crystalline systems, modeled with LJ and EAM potentials, were performed to investigate atomistic contact. (a) Potential energy distribution of shell atoms in silver spherical particle. (b) Definition of contacting distance via the radical distribution function. (c) Detection of non-contacting with a platinum spherical particle based on their potential energy. The contacting atoms are colored purple.