Lennard-Jones模型的第八至第十六维里系数。

Eighth to sixteenth virial coefficients of the Lennard-Jones model.

作者信息

Feng Chao, Schultz Andrew J, Chaudhary Vipin, Kofke David A

机构信息

Department of Computer Science and Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260, USA.

Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260, USA.

出版信息

J Chem Phys. 2015 Jul 28;143(4):044504. doi: 10.1063/1.4927339.

DOI:10.1063/1.4927339

PMID:26233142

Abstract

We calculated virial coefficients BN, 8 ≤ N ≤ 16, of the Lennard-Jones (LJ) model using both the Mayer-sampling Monte Carlo method and direct generation of configurations, with Wheatley's algorithm for summation of clusters. For N = 8, 24 values are reported, and for N = 9, 12 values are reported, both for temperatures T in the range 0.6 ≤ T ≤ 40.0 (in LJ units). For each N in 10 ≤ N ≤ 16, one to four values are reported for 0.6 ≤ T ≤ 0.9. An approximate functional form for the temperature dependence of BN was developed, and fits of LJ BN(T) based on this form are presented for each coefficient, 4 ≤ N ≤ 9, using new and previously reported data.

摘要

我们使用迈耶抽样蒙特卡罗方法和构型的直接生成法，结合惠特利聚类求和算法，计算了 Lennard-Jones（LJ）模型中 8 ≤ N ≤ 16 的位力系数 BN。对于 N = 8，报告了 24 个值；对于 N = 9，报告了 12 个值，温度 T 的范围均为 0.6 ≤ T ≤ 40.0（LJ 单位）。对于 10 ≤ N ≤ 16 中的每个 N，在 0.6 ≤ T ≤ 0.9 范围内报告了 1 至 4 个值。我们推导了 BN 与温度依赖关系的近似函数形式，并使用新数据和先前报告的数据，针对每个系数 4 ≤ N ≤ 9，给出了基于该形式的 LJ BN(T)拟合结果。