二维 Lennard-Jones 固体的高密度状态方程。

High-density equation of state for a two-dimensional Lennard-Jones solid.

机构信息

Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27606, USA.

Department of Chemistry, Zhejiang University, Hangzhou 310027, China.

出版信息

J Chem Phys. 2018 May 7;148(17):174505. doi: 10.1063/1.5029488.

DOI:10.1063/1.5029488

PMID:29739216

Abstract

We present a new equation of state for a two-dimensional Lennard-Jones (2D LJ-EOS) solid at high densities, ρ≥0.9. The new 2D LJ-EOS is of analytic form, consisting of a zero-temperature contribution and vibrational contributions up to and including the second anharmonic term. A detailed analysis of all contributing terms is performed. Comparisons between the 2D LJ-EOS and Monte Carlo simulation results show that the 2D LJ-EOS is very accurate over a wide range of temperatures in the high-density region. A criterion to find the temperature range over which the 2D LJ-EOS is applicable at a certain density is derived. We also demonstrate an application of the equation of state to predict an effective tangential pressure for the adsorbed contact layer near the wall in a slit-pore system. Tangential pressures predicted by this "2D-route" are found to be in qualitative agreement with those found by the more traditional virial route of Irving and Kirkwood.

摘要

我们提出了一种新的二维 Lennard-Jones（2D LJ-EOS）固体在高密度下的状态方程，ρ≥0.9。新的 2D LJ-EOS 具有解析形式，由零温贡献和振动贡献组成，包括二次非谐项。对所有贡献项进行了详细分析。2D LJ-EOS 与蒙特卡罗模拟结果的比较表明，在高密度区域的很宽温度范围内，2D LJ-EOS 非常准确。推导出了一个判断 2D LJ-EOS 在某一密度下适用的温度范围的标准。我们还展示了该状态方程在预测狭缝孔系统中壁附近吸附接触层的有效切向压力方面的应用。通过这种“2D 途径”预测的切向压力与 Irving 和 Kirkwood 更传统的 Virial 途径得出的压力在定性上是一致的。