Quantifying the effect of polarity on the behavior of mixtures of n‐alkanes with dipolar solvents using polar soft‐statistical associating fluid theory (Polar soft‐SAFT),AIChE Journal

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Quantifying the effect of polarity on the behavior of mixtures of n‐alkanes with dipolar solvents using polar soft‐statistical associating fluid theory (Polar soft‐SAFT)
AIChE Journal ( IF 3.5 ) Pub Date : 2020-07-07 , DOI: 10.1002/aic.16649
Ismail I. I. Alkhatib ₁ , Lourdes F. Vega ₁

Affiliation

We present results concerning the phase equilibria and excess properties of binary mixtures of n‐alkanes with a range of fluids from low to high dipolar strength, namely 1‐hexene, chloroform, dichloromethane, tetrahydrofuran, acetone, dimethylformamide, and N‐methyl pyrrolidone modeled by polar soft‐statistical associating fluid theory. Polar interactions are considered through the theory of Gubbins and Twu, extended to chainlike fluids by Jog and Chapman, and a priori fixing the polar parameters of the pure fluids, instead of fitting to experimental data. The equation provides accurate predictions for low to moderate dipolar molecules with n‐alkanes, while the induced dipoles created by very strong dipolar fluids (μ ≥ 3.5 D), is implicitly considered by the appropriate selection of pure component parameters and a binary parameter which can be transferred to predict other properties. The equation is used to systematically study the effect of asymmetrical energy scales between polar and nonpolar fluids on vapor–liquid equilibria and excess properties.

中文翻译：

使用极性软统计缔合流体理论（Polar soft-SAFT）量化极性对正构烷烃与偶极溶剂混合物行为的影响

我们介绍了有关正烷烃与低至高偶极强度的一系列流体的正构烷烃二元混合物的相平衡和过剩性能的结果，即1-己烯，氯仿，二氯甲烷，四氢呋喃，丙酮，二甲基甲酰胺和N-甲基吡咯烷酮极地软统计缔合流体理论。极性相互作用是通过Gubbins和Twu的理论来考虑的，Jog和Chapman将其扩展到链状流体，并且先验地确定了纯流体的极性参数，而不是拟合实验数据。该方程式提供了对具有正构烷烃的中低级偶极分子的准确预测，而由非常强的偶极流体（μ ≥3.5 d），隐式地通过的纯组分参数的适当选择，并且可以被转移到预测其它性能的二进制参数考虑。该方程用于系统地研究极性和非极性流体之间的不对称能级对汽-液平衡和过剩特性的影响。

更新日期：2020-07-07

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