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New modified PC-SAFT pure component parameters for accurate VLE and critical phenomena description
Fluid Phase Equilibria ( IF 2.8 ) Pub Date : 2021-03-01 , DOI: 10.1016/j.fluid.2020.112916
Imad Anoune , Zoubeyr Mimoune , Hakim Madani , Abdelkrim Merzougui

Abstract The theory of Perturbed Chain Statistical Associating Fluid (PC-SAFT) is largely applied in many industrial fields. It requires three parameters: the segment number (m), the hard-core segment diameter (σ), and the segment-segment interaction energy parameter (e/k) for every pure non-associating fluid. By convention, they are determined by fitting vapor pressure and liquid density data. However, the shortage behind these parameters adopted by their respective authors is that they give excessive values of critical temperatures and critical pressures, which are crucial to forecasting vapor-liquid critical pressure and composition of the mixture at high pressures and temperatures. In this paper, a new approach is proposed to evaluate PC-SAFT parameters of different substances from diverse chemical families. Good fits of saturation pressure and vapor densities values of 94 pure substances are obtained, with an overall AARD of 0.89% and 1.50% respectively. The proposed method requires as input the critical pressure (Pc), the critical temperature (Tc), and the acentric factor (ω). By using these parameters, PC-SAFT estimates with accuracy the critical properties of pure compounds as well as the successful prediction of vapor-liquid equilibria for many non-associating binary systems at critical regions including mixtures containing ammonia, comparing with other literature values. But the limitation of this method is reflected in underestimated liquid densities.

中文翻译:

用于准确 VLE 和临界现象描述的新修改的 PC-SAFT 纯组件参数

摘要 扰动链统计关联流体(PC-SAFT)理论广泛应用于许多工业领域。它需要三个参数:每个纯非缔合流体的段数 (m)、硬核段直径 (σ) 和段-段相互作用能参数 (e/k)。按照惯例,它们是通过拟合蒸气压和液体密度数据来确定的。然而,他们各自作者采用的这些参数背后的不足之处在于它们给出了过高的临界温度和临界压力值,这对于预测高压和高温下的气液临界压力和混合物组成至关重要。在本文中,提出了一种新方法来评估来自不同化学家族的不同物质的 PC-SAFT 参数。获得了 94 种纯物质的饱和压力和蒸汽密度值的良好拟合,总 AARD 分别为 0.89% 和 1.50%。所提出的方法需要临界压力 (Pc)、临界温度 (Tc) 和偏心系数 (ω) 作为输入。通过使用这些参数,PC-SAFT 可以准确地估计纯化合物的关键性质,并成功预测许多非缔合二元系统在关键区域(包括含氨的混合物)的汽液平衡,并与其他文献值进行比较。但这种方法的局限性反映在低估的液体密度上。临界温度 (Tc) 和无心因子 (ω)。通过使用这些参数,PC-SAFT 可以准确地估计纯化合物的关键性质,并成功预测许多非缔合二元系统在关键区域(包括含氨的混合物)的汽液平衡,并与其他文献值进行比较。但这种方法的局限性反映在低估的液体密度上。临界温度 (Tc) 和无心因子 (ω)。通过使用这些参数,PC-SAFT 可以准确地估计纯化合物的关键性质,并成功预测许多非缔合二元系统在关键区域(包括含氨的混合物)的汽液平衡,并与其他文献值进行比较。但这种方法的局限性反映在低估的液体密度上。
更新日期:2021-03-01
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