Influence of molecular potential type on the accuracy of virial equation of state in describing PVT relations of high temperature and high pressure gas

IF 1.1 4区工程技术 Q4 Engineering

High Temperatures-high Pressures Pub Date : 2023-01-01 DOI:10.32908/hthp.v52.1327

Yue Peng

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引用次数: 0

Abstract

In order to compare the influence of two commonly used molecular potentials: L-J (Lennard-Jones) 6-12 potential and EXP-6 (exponential-6) potential on the accuracy of calculating pressure-volume-temperature (PVT) relations of high temperature and high pressure gas by high order virial equation of state (EOS). In this paper, using the Kihara’s calculation method, the third order dimensionless virial coefficients of EXP- 6 potential (α=12) and EXP-6 potential (α=13) in dimensionless temperature T* =1- 500 are calculated. Using the orthogonal integration method proposed by Barker, the fourth and fifth order dimensionless virial coefficients of L-J 6-12 potential, EXP-6 potential (α=12) and EXP-6 potential (α=13) in T* =1-500 are calculated. By fitting these theoretical values, the corresponding high order virial EOS: VLJ, VEXP612 and VEXP613, are established. Using VLJ, VEXP612 and VEXP613 EOS to calculate the PVT relations of methane, oxygen, carbon dioxide and carbon monoxide under high temperature and high pressure, the accuracy and applicability of the two molecular potentials in the description of PVT relations of high temperature and high pressure gases are analyzed and evaluated by comparison. On this basis, the characteristics of intermolecular interaction in high temperature and high pressure gas are further analyzed.

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分子势类型对描述高温高压气体PVT关系的维里状态方程精度的影响

为了比较两种常用分子势:L-J (Lennard-Jones) 6-12势和EXP-6(指数-6)势对用高阶维里状态方程(EOS)计算高温高压气体的压力-体积-温度(PVT)关系精度的影响。本文采用Kihara的计算方法，计算了无因次温度T* =1 ~ 500时EXP-6势(α=12)和EXP-6势(α=13)的三阶无因次维里系数。利用Barker提出的正交积分法，计算了T* =1-500范围内L-J 6-12势、EXP-6势(α=12)和EXP-6势(α=13)的四阶和五阶无量纲维里系数。通过对这些理论值的拟合，建立了相应的高阶虚函数方程:VLJ、VEXP612和VEXP613。利用VLJ、VEXP612和VEXP613 EOS计算了甲烷、氧气、二氧化碳和一氧化碳在高温高压条件下的PVT关系，通过对比分析和评价了两种分子势描述高温高压气体PVT关系的准确性和适用性。在此基础上，进一步分析了高温高压气体中分子间相互作用的特点。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

High Temperatures-high Pressures THERMODYNAMICS-MECHANICS

CiteScore

1.00

自引率

9.10%

发文量

期刊介绍： High Temperatures – High Pressures (HTHP) is an international journal publishing original peer-reviewed papers devoted to experimental and theoretical studies on thermophysical properties of matter, as well as experimental and modelling solutions for applications where control of thermophysical properties is critical, e.g. additive manufacturing. These studies deal with thermodynamic, thermal, and mechanical behaviour of materials, including transport and radiative properties. The journal provides a platform for disseminating knowledge of thermophysical properties, their measurement, their applications, equipment and techniques. HTHP covers the thermophysical properties of gases, liquids, and solids at all temperatures and under all physical conditions, with special emphasis on matter and applications under extreme conditions, e.g. high temperatures and high pressures. Additionally, HTHP publishes authoritative reviews of advances in thermophysics research, critical compilations of existing data, new technology, and industrial applications, plus book reviews.