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### Abstract

The properties of systems composed of atoms interacting though discrete
potentials are dictated by a series of events which occur between pairs
of atoms. There are only four basic event types for pairwise discrete
potentials and the square-well/shoulder systems studied here exhibit
them all. Closed analytical expressions are derived for the on-event
kinetic energy distribution functions for an atom, which are distinct
from the Maxwell-Boltzmann distribution function. Exact expressions are
derived that directly relate the pressure and temperature of
equilibrium discrete potential systems to the rates of each type of
event. The pressure can be determined from knowledge of only the rate
of core and bounce events. The temperature is given by the ratio of the
number of bounce events to the number of disassociation/association
events. All these expressions are validated with event-driven molecular
dynamics simulations and agree with the data within the statistical
precision of the simulations.

Original language | English |
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Article number | 124506 |

Number of pages | 12 |

Journal | Journal of Chemical Physics |

Volume | 133 |

Issue number | 12 |

DOIs | |

Publication status | Published - 24 Sep 2010 |

### Keywords

- association
- atom-atom collisions
- dissociation
- molecular dynamics method
- potential energy functions
- statistical mechanics

## Fingerprint Dive into the research topics of 'Exact on-event expressions for discrete potential systems'. Together they form a unique fingerprint.

## Activities

- 1 Participation in conference

## AIChE Annual Meeting 2013

Leo Lue (Speaker)

5 Nov 2013

Activity: Participating in or organising an event types › Participation in conference

## Cite this

Bannerman, M. N., & Lue, L. (2010). Exact on-event expressions for discrete potential systems.

*Journal of Chemical Physics*,*133*(12), [124506]. https://doi.org/10.1063/1.3486567