窄通道中硬磁盘的第三和第四维里系数。

Third and fourth virial coefficients for hard disks in narrow channels.

作者信息

Mon K K

机构信息

Department of Physics and Astronomy, University of Georgia, Athens, Georgia 30602, USA.

出版信息

J Chem Phys. 2014 Jun 28;140(24):244504. doi: 10.1063/1.4884607.

DOI:10.1063/1.4884607

PMID:24985651

Abstract

The third (B3) and fourth (B4) virial coefficients of hard disks in narrow channels have been evaluated accurately by Gaussian quadrature for a range of channel widths (2Rp), Rp < (√3 + 2)/4 = 0.9930... (in units of the hard disk diameter). These widths correspond to the important regime of fluids in single file formations with only nearest-neighbor interactions. Accurate results are obtained by using N-point Gaussian quadrature and extrapolating to the infinite N limits. Since not much is known about these B3 and B4, our new results should provide guidance for exact calculations of the virial coefficients and benchmarks for other numerical methods.

摘要

通过高斯求积法，针对一系列通道宽度（2Rp），Rp < (√3 + 2)/4 = 0.9930...（以硬盘直径为单位），精确评估了窄通道中硬盘的第三（B3）和第四（B4）维里系数。这些宽度对应于仅具有最近邻相互作用的单文件排列中流体的重要状态。通过使用N点高斯求积法并外推到无限N极限，可获得精确结果。由于对这些B3和B4了解不多，我们的新结果应为维里系数的精确计算提供指导，并为其他数值方法提供基准。