Investigation of carbon dioxide solubility in various families of deep eutectic solvents by the PC-SAFT EoS

Abstract

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 CO2 absorption. The thermodynamic modeling of CO2 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 CO2 solubility in various DESs, within wide ranges of temperatures and pressures, was investigated. A large data bank, including 2542 CO2 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 CO2 solubility in DESs using an EoS. For modeling, the DES was considered as a pseudo-component with a 2B association scheme. CO2 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 CO2, showed that PC-SAFT is a suitable model for estimating CO2 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 CO2 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.

Novel hybrid QSPR-GPR approach for modeling of carbon dioxide capture using deep eutectic solvents

“…Currently, diverse thermodynamic models comprising UNIQUAC Functional-group Activity Coefficients (UNIFAC), 30 UNIversal QUAsi Chemical (UNIQUAC), 31 and Non-Random Two-Liquid (NRTL), 32 in conjunction with an equation of state techniques like Peng–Robinson state equation (PR-EoS), 33 Cubic-Plus Association (CPA), 34 soft-SAFT, 35 and perturbed chain statistical associating fluid theory (PC-SAFT), 36 have been effectively employed to estimated gas solubility in systems including DESs. These thermodynamic models offer valuable tools for estimating gas solubility in DES-containing systems.…”

“…The development of dependable computational models for predicting CO 2 solubilities in DESs stands as an increasing and highly coveted area of research, as these models expedite the discovery and optimization of DES-based solvent systems, propelling the development of efficient and sustainable solutions for CO 2 emissions mitigation. [27][28][29] Currently, diverse thermodynamic models comprising UNI-QUAC Functional-group Activity Coefficients (UNIFAC), 30 UNIversal QUAsi Chemical (UNIQUAC), 31 and Non-Random Two-Liquid (NRTL), 32 in conjunction with an equation of state techniques like Peng-Robinson state equation (PR-EoS), 33 Cubic-Plus Association (CPA), 34 so-SAFT, 35 and perturbed chain statistical associating uid theory (PC-SAFT), 36 have been effectively employed to estimated gas solubility in systems including DESs. These thermodynamic models offer valuable tools for estimating gas solubility in DES-containing systems.…”

Deep eutectic solvents as a versatile platform toward CO2 capture and utilization

“…75 The perturbed chain-SAFT is used to evaluate CO 2 solubility in 109 DESs, including 2542 CO 2 solubility data, where DESs are treated as pseudo-pure component with a 2B (energy and volume) association scheme. 78 The results show that the perturbed chain-SAFT model is suitable to estimate CO 2 solubility in various DESs by modelling complex hydrogen bond interaction with gases for the investigated association of CO 2 . Additionally, COSMO-RS is also a useful tool for predicting thermodynamic properties, 79 phase equilibrium, 80 and gas solubility 81 of ILs/DESs, which can guide the rational design and screening DESs for specific applications.…”