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

Khalil Parvaneh; Reza Haghbakhsh; Ana Rita C Duarte; Sona Raeissi

doi:10.3389/fchem.2022.909485

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

Front Chem. 2022 Aug 9:10:909485. doi: 10.3389/fchem.2022.909485. eCollection 2022.

Authors

Khalil Parvaneh¹, Reza Haghbakhsh^{2

3}, Ana Rita C Duarte³, Sona Raeissi⁴

Affiliations

¹ Department of Chemical Engineering, University of Gonabad, Gonabad, Iran.
² Department of Chemical Engineering, Faculty of Engineering, University of Isfahan, Isfahan, Iran.
³ LAQV, REQUIMTE, Departamento de Química da Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, Caparica, Portugal.
⁴ School of Chemical and Petroleum Engineering, Shiraz University, Shiraz, Iran.

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.

Keywords: CO2; DES (deep eutectic solvents); association schemes; phase behavior; vapor-liquid equilibria (VLE).