Parvaneh Khalil, Haghbakhsh Reza, Duarte Ana Rita C, Raeissi Sona
Department of Chemical Engineering, University of Gonabad, Gonabad, Iran.
Department of Chemical Engineering, Faculty of Engineering, University of Isfahan, Isfahan, Iran.
Front Chem. 2022 Aug 9;10:909485. doi: 10.3389/fchem.2022.909485. eCollection 2022.
Having been introduced in 2003, Deep Eutectic Solvents (DESs) make up a most recent category of green solvents. Due to their unique characteristics, and also their tunable physical properties, DESs have shown high potentials for use in various applications. One of the investigated applications is CO absorption. The thermodynamic modeling of CO solubility in DESs has been pursued by a number of researchers to estimate the capacity and capability of DESs for such tasks. Among the advanced equations of state (EoSs), the Perturbed Chain-Statistical Associating Fluid Theory (PC-SAFT) is a well-known EoS. In this study, the performance of the PC-SAFT EoS for estimating CO solubility in various DESs, within wide ranges of temperatures and pressures, was investigated. A large data bank, including 2542 CO solubility data in 109 various-natured DESs was developed and used for this study. This is currently the most comprehensive study in the open literature on CO solubility in DESs using an EoS. For modeling, the DES was considered as a pseudo-component with a 2B association scheme. CO was considered as both an inert and a 2B-component and the results of each association scheme were compared. Considering the very challenging task of modeling a complex hydrogen bonding mixture with gases, the results of AARD% being lower than 10% for both of the investigated association schemes of CO, showed that PC-SAFT is a suitable model for estimating CO solubilities in various DESs. Also, by proposing generalized correlations to predict the PC-SAFT parameters, covering different families of DESs, the developed model provides a global technique to estimate CO solubilities in new and upcoming DESs, avoiding the necessity of further experimental work. This can be most valuable for screening and feasibility studies to select potential DESs from the innumerable options available.
深共熔溶剂（DESs）于2003年被引入，是一类最新的绿色溶剂。由于其独特的特性以及可调节的物理性质，DESs在各种应用中显示出很高的潜力。其中一个被研究的应用是CO吸收。许多研究人员致力于CO在DESs中溶解度的热力学建模，以估计DESs在此类任务中的容量和能力。在先进的状态方程（EoSs）中，扰动链统计缔合流体理论（PC-SAFT）是一种著名的EoS。在本研究中，研究了PC-SAFT EoS在宽温度和压力范围内估算CO在各种DESs中溶解度的性能。为此建立并使用了一个大型数据库，其中包括109种不同性质的DESs中2542个CO溶解度数据。这是目前公开文献中关于使用EoS估算CO在DESs中溶解度的最全面研究。对于建模，将DES视为具有2B缔合方案的拟组分。将CO既视为惰性组分又视为2B组分，并比较了每种缔合方案的结果。考虑到用气体对复杂氢键混合物进行建模这一极具挑战性的任务，对于所研究的两种CO缔合方案，平均绝对相对偏差（AARD%）均低于10%的结果表明，PC-SAFT是估算CO在各种DESs中溶解度的合适模型。此外，通过提出广义关联式来预测涵盖不同DESs家族的PC-SAFT参数，所开发的模型提供了一种全局技术来估算新型和即将出现的DESs中CO的溶解度，避免了进一步实验工作的必要性。这对于从无数可用选项中筛选和进行可行性研究以选择潜在的DESs可能最有价值。
