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Empirical correlations for second virial coefficients of associated and quantum fluids covering a wide temperature range
Fluid Phase Equilibria ( IF 2.8 ) Pub Date : 2021-07-13 , DOI: 10.1016/j.fluid.2021.113133
Liu Xu 1 , Hang-Tao Liu 1 , Zhen Yang 1 , Yuan-Yuan Duan 1
Affiliation  

Characterizing interactions between two molecules, the second virial coefficient is of great value in calculating the effect of the real-fluid imperfection. The corresponding-state principle followed, the second-virial-coefficient correlation proposed in our previous work was extended to associated and quantum fluids. The effects of hydrogen bonds were carefully analyzed and the new associated polar terms gave physically reliable results for alcohols, amines, ammonia and water. Taking the reduced de Broglie wavelength as the characteristic parameter, a new corresponding-state treatment for quantum fluids was established. The new quantum term was applicable for all quantum fluids except for Neon and was in good agreement with the ab initio and experimental data when the reduced temperature is higher than 0.33. The second virial coefficients of Neon can be calculated by the simple spherical term formula. For the requirement of high-precision calculation, this paper also proposed the specific correlations of the second virial coefficients for He-3, He-4, Neon and water. Together with previous correlations for nonpolar and non-associated polar fluids, a second-virial-coefficient model for most common fluids in a wide temperature range was completed in this work.



中文翻译:

相关流体和量子流体的第二维里系数的经验相关性覆盖了很宽的温度范围

表征两个分子之间的相互作用,第二维里系数在计算真实流体缺陷的影响方面具有重要价值。遵循对应态原理,我们之前工作中提出的第二维里系数相关性扩展到相关流体和量子流体。仔细分析了氢键的影响,新的相关极性术语为醇、胺、氨和水提供了物理上可靠的结果。以缩减的德布罗意波长为特征参数,建立了一种新的量子流体对应态处理方法。新的量子术语适用于除氖以外的所有量子流体,并且当还原温度高于 0.33 时,与 ab initio 和实验数据非常吻合。Neon 的第二维里系数可以通过简单的球面项公式计算。针对高精度计算的要求,本文还提出了He-3、He-4、氖和水的第二维里系数的具体关联式。连同之前对非极性和非关联极性流体的相关性,在这项工作中完成了一个适用于较宽温度范围内最常见流体的第二维里系数模型。

更新日期:2021-07-21
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