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An equation of state based on the intermolecular potential and the radial distribution function to estimate the virial coefficients by using PvT chaotic data
Fluid Phase Equilibria ( IF 2.8 ) Pub Date : 2021-06-27 , DOI: 10.1016/j.fluid.2021.113124
Manuel Pérez-Molina , Manuel F. Pérez-Polo , Javier Gil Chica , Elena Fernández Varó

We derive a new equation of state (EOS) for any non-polar, polar or quantum gas and any intermolecular potential through an approximation of the radial distribution function based on the Ornstein-Zernike equation. Such EOS is applied to estimate the virial coefficients B and C using two approaches. On one hand, B and C are directly computed from the proposed EOS considering the Mie potential for neon and water steam, which leads to values in very good agreement with the experimental data. On the other hand, the proposed EOS is applied in the context of a thermodynamic model to estimate B and C by fitting the simulated chaotic PvT data at an almost constant temperature. Such estimations of B and C are compared with the experimental values, which allows elucidating if B and C have a significant contribution on the virial equation at the considered pressures and temperatures. This methodology is applied to nitrogen and helium4 considering the intermolecular potentials of Mie, Morse, Kihara and Buckingham. For the considered gases and intermolecular potentials, the calculated values of B and C are in very good agreement with experimental data in a wide range of pressures and temperatures.



中文翻译:

基于分子间势和径向分布函数的状态方程利用PvT混沌数据估计维里系数

我们通过基于 Ornstein-Zernike 方程的径向分布函数的近似,推导出任何非极性、极性或量子气体和任何分子间势的新状态方程 (EOS)。这种 EOS 用于使用两种方法估计维里系数 B 和 C。一方面,考虑到氖气和水蒸汽的 Mie 势,B 和 C 是直接从建议的 EOS 计算的,这导致值与实验数据非常吻合。另一方面,所提出的 EOS 应用于热力学模型的背景下,通过在几乎恒定的温度下拟合模拟的混沌 PvT 数据来估计 B 和 C。将 B 和 C 的这种估计与实验值进行比较,这允许阐明 B 和 C 在所考虑的压力和温度下是否对维里方程有显着贡献。考虑到 Mie、Morse、Kihara 和 Buckingham 的分子间电位,该方法适用于氮和氦4。对于所考虑的气体和分子间势,B 和 C 的计算值与在很宽的压力和温度范围内的实验数据非常吻合。

更新日期:2021-07-08
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