Dearomatization Insights with Phosphonium-Based Deep Eutectic Solvent: Liquid–Liquid Equilibria Experiments and Predictions,Journal of Chemical & Engineering Data

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Dearomatization Insights with Phosphonium-Based Deep Eutectic Solvent: Liquid–Liquid Equilibria Experiments and Predictions
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2021-08-09 , DOI: 10.1021/acs.jced.1c00241
Nikhil Kumar ₁ , Tamal Banerjee ₁

Affiliation

In a challenge to develop a process that meets the criteria of being “green” in the extraction of aromatics, deep eutectic solvents (DESs) are currently gaining importance as separation media. This work reports a phosphonium-based DES for the dearomatization of model diesel components at 25 °C and p = 1 bar. The DES comprising a hydrogen bond acceptor, namely, methyltriphenylphosphonium bromide, along with ethylene glycol as a hydrogen bond donor, was formulated with a molar ratio of 1:4. The DES was then used to extract benzene from representative diesel fuel components, a mixture of n-decane, n-dodecane, and n-hexadecane. Ternary liquid–liquid equilibrium experiments were then performed at ambient conditions with different benzene concentrations with the feed varying from 2 to 20 wt %. An absence of the solvent in the raffinate phase was found in all the tie lines, suggesting limited solvent recovery costs. Besides, it was also found that all three ternary systems show type I phase activity with positive slopes, indicating that the desired removal of benzene requires a small amount of solvent. The quantum chemical-based COSMO-SAC model was then used to predict the tie lines giving an average root mean square deviation value of 1.2%. The mechanism of the extraction process was also extensively studied with the help of quantitative ¹H NMR and Fourier transform infrared spectroscopy. Higher benzene extraction efficiencies were observed due to the strong noncovalent interaction between the DES and benzene.

中文翻译：

使用基于鏻的深共晶溶剂去芳构化的见解：液-液平衡实验和预测

在开发符合“绿色”提取芳烃标准的工艺的挑战中，深共熔溶剂 (DES) 作为分离介质目前正变得越来越重要。这项工作报告了一种基于鏻的 DES，用于在 25 °C 和p = 1 bar下对模型柴油组件进行脱芳构化。包含氢键受体即甲基三苯基溴化鏻以及乙二醇作为氢键供体的DES以1:4的摩尔比配制。然后使用 DES 从代表性柴油燃料组分（正癸烷、正十二烷和n-十六烷。然后在环境条件下进行三元液-液平衡实验，使用不同的苯浓度，进料从 2 到 20 重量％不等。在所有连接管线中都发现萃余相中不存在溶剂，这表明溶剂回收成本有限。此外，还发现所有三个三元体系都显示出具有正斜率的 I 型相活性，表明所需的苯去除需要少量溶剂。然后使用基于量子化学的 COSMO-SAC 模型预测平均均方根偏差值为 1.2% 的联系线。还借助定量¹对提取过程的机理进行了广泛研究H NMR 和傅里叶变换红外光谱。由于 DES 和苯之间的强非共价相互作用，观察到更高的苯提取效率。

更新日期：2021-09-09

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