Mon K K, Percus J K
Department of Physics and Astronomy and Nanoscale Science and Engineering Center, University of Georgia, Athens, Georgia 30602, USA.
J Chem Phys. 2007 Sep 7;127(9):094702. doi: 10.1063/1.2760211.
We use Monte Carlo (MC) and molecular dynamics (MD) methods to study the self-diffusion of hard disk fluids, confined within a narrow channel. The channels have a pore radius of Rp, above the passing limit of hard disk diameter (sigma(hd)). We focus on the average time (tau(hop)) needed for a hard disk to hop past a nearest neighbor in the longitudinal direction. This parameter plays a key role in a recent theory of the crossover from single-file diffusion to the bulk limit. For narrow channels near the hopping threshold (Rp=1 in units of sigma(hd)), both MC and MD results for tau(hop) diverge as approximately (Rp-1)(-2). Our results indicate that the scaling law exponent does not appear to be dependent on the differences between the two dynamics. This exponent is consistent with the prediction of an approximate transition state theory.
我们使用蒙特卡罗（MC）和分子动力学（MD）方法来研究限制在狭窄通道内的硬磁盘流体的自扩散。通道的孔隙半径为Rp，大于硬磁盘直径（σ(hd)）的通过极限。我们关注硬磁盘在纵向方向上越过最近邻所需的平均时间（τ(hop)）。该参数在最近一个从单文件扩散到体相极限的交叉理论中起着关键作用。对于接近跳跃阈值（以σ(hd)为单位，Rp = 1）的狭窄通道，τ(hop)的MC和MD结果都以近似(Rp - 1)(-2)的形式发散。我们的结果表明，标度律指数似乎不依赖于两种动力学之间的差异。该指数与近似过渡态理论的预测一致。
