Self-Diffusion Coefficients from Entropy Scaling Using the PCP-SAFT Equation of State,Industrial & Engineering Chemistry Research

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Self-Diffusion Coefficients from Entropy Scaling Using the PCP-SAFT Equation of State
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2018-09-18 , DOI: 10.1021/acs.iecr.8b02406
Madlen Hopp ₁ , Julia Mele ₁ , Joachim Gross ₁

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This study proposes a model for self-diffusion coefficients of pure substances from entropy scaling using the perturbed-chain polar statistical associating fluid theory (PCP-SAFT) equation of state. In accordance with the entropy scaling approach proposed by Y. Rosenfeld [Rosenfeld, Y. Phys. Rev. A 1977, 15, 2545–2549], we observe that the self-diffusion coefficient of real substances, once made dimensionless with an appropriate expression, only depends on residual entropy. The proposed model requires 3 parameters for each pure substance. For substances with scarce experimental data, however, a scheme is proposed to estimate one or two of these parameters. We study 133 substances from more than 14 different chemical families and find the average absolute deviation of 8.2% between the proposed model and experimental data (9992 data points). The model shows satisfying robustness for extrapolating self-diffusion coefficients to conditions rather distant from the state points where experimental data are available.

中文翻译：

使用PCP-SAFT状态方程的熵标度自扩散系数

本研究使用扰动链极性统计缔合流体理论（PCP-SAFT）状态方程，提出了一种基于熵标度的纯物质自扩散系数模型。按照Y. Rosenfeld提出的熵缩放方法[罗森菲尔德，Y。 物理修订版A 1977， 15，2545年至2549年]，我们观察到的真实物质的自扩散系数，用适当的表达一旦量纲，仅依赖于剩余熵。提出的模型要求每种纯物质有3个参数。然而，对于缺乏实验数据的物质，提出了一种方案来估计这些参数中的一个或两个。我们研究了来自14个以上不同化学族的133种物质，并在建议的模型和实验数据（9992个数据点）之间找到了8.2％的平均绝对偏差。该模型显示出令人满意的鲁棒性，可以将自扩散系数外推到与可得实验数据的状态点相距很远的条件。

更新日期：2018-09-19

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