Transition state theory and the dynamics of hard disks
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.
Keywords
Cite
@article{arxiv.1211.1915,
title = {Transition state theory and the dynamics of hard disks},
author = {M. Barnett-Jones and P. A. Dickinson and M. J. Godfrey and T. Grundy and M. A. Moore},
journal= {arXiv preprint arXiv:1211.1915},
year = {2013}
}
Comments
1 new author, new simulations and figures, less speculation. Now 6 pages, 6 figures, 1 animation. Animation may be viewed at http://www.theory.physics.manchester.ac.uk/~godfrey/supplement/activated_dynamics2.html