Barnett-Jones M, Dickinson P A, Godfrey M J, Grundy T, Moore M A
School of Physics and Astronomy, University of Manchester, Manchester M13 9PL, UK.
Phys Rev E Stat Nonlin Soft Matter Phys. 2013 Nov;88(5):052132. doi: 10.1103/PhysRevE.88.052132. Epub 2013 Nov 25.
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(‡) 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.
利用分子动力学模拟研究了限制在正方形内的双盘和五盘系统的动力学，并与过渡态理论的预测进行了比较。我们使用Salsburg和Wood首次用于压力计算的方法来确定过渡态理论的配分函数Z和Z(‡)。我们的模拟表明，该方法和过渡态理论与模拟结果非常吻合。将过渡态理论推广到大量圆盘N的情况，并证明与在狭窄通道中移动的圆盘的模拟完全一致。三维硬球的相同方法导致了它们的α弛豫时间的Vogel-Fulcher-Tammann公式。
