Thermodynamic model for CO2 absorption in imidazolium-based ionic liquids using cubic plus association equation of state

In order to achieve efficient capture of carbon dioxide (CO2) by ionic liquids (ILs), IL with good perfor-mance of high CO2 absorption capacity and low energy consumption need to be explored. Density, heat capacity, CO2 solubility and absorption enthalpy are key properties for the performance evaluation of IL solvents. In this work, the cubic plus association equation of state (CPA EoS) was applied for the inte-grated modelling of above properties in CO2 physical and chemical absorption by 22 imidazolium-based ILs. The results show that the density, heat capacity of pure ILs and CO2 solubility in a broad range of temperature (281-403 K) and pressure (0.1-23 MPa) were accurately calculated with deviations less than 1.27%, 0.54% and 3.73%, respectively. CO2 chemisorption was satisfactorily described by CPA EoS with an error of 0.12% considering interactions for the reactive sites between CO2 and amino groups in IL. Furthermore, the prediction capabilities of CPA EoS were verified with results showing good quantita-tive agreement with density and solubility data in literature. The effects of structures of ILs studied in this work on the CO2 solubility and absorption enthalpy were analyzed. [NH2emim][BF4], [Omim][Tf2N] and [Emim][eFAP] were found to have better performance of CO2 absorption. This model provides a feasible approach to determine synthetically the key properties of CO2-IL systems for the selection of proper ILs, design and simulation of the CO2 capture process.(c) 2023 Elsevier B.V. All rights reserved.