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arXiv · 1211.1915

Transition state theory and the dynamics of hard disks

M. Barnett-Jones·P. A. Dickinson·M. J. Godfrey·T. Grundy·M. A. Moore
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Abstract

The dynamics of two and five disk systems confined in a square has been studied using molecular dynamics simulations and compared with the predictions of transition state theory. We determine the partition functions Z and Z^\ddagger of transition state theory using a procedure first used by Salsburg and Wood for the pressure. Our simulations show this procedure and transition state theory are in excellent agreement with the simulations. A generalization of the transition state theory to the case of a large number of disks N is made and shown to be in full agreement with simulations of disks moving in a narrow channel. The same procedure for hard spheres in three dimensions leads to the Vogel-Fulcher-Tammann formula for their alpha relaxation time.

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M. Barnett-Jones, P. A. Dickinson, M. J. Godfrey, T. Grundy, M. A. Moore. 2013-09-18. Transition state theory and the dynamics of hard disks. https://doi.org/10.1103/physreve.88.052132

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