TY - JOUR
T1 - Understanding the Absorption of Fluorinated Gases in Fluorinated Ionic Liquids for Recovering Purposes Using Soft-SAFT
AU - Ferreira, Margarida L.
AU - Araújo, João M.M.
AU - Vega, Lourdes F.
AU - Pereiro, Ana B.
N1 - Funding Information:
This work is dedicated to Professor Joan Brennecke, for her outstanding contributions in the field of ionic liquids and for successfully leading the Journal of Chemical Engineering Data all these years. Special thanks from Prof. Vega, for all these years of very fruitful scientific conversations and for your friendship. Several useful discussions with Dr. Ismail Alkhatib are gratefully acknowledged. The authors would like to acknowledge the financial support from FCT/MCTES (Portugal), through Grants SFRH/BD/130965/2017 and COVID/BD/151919/2021 (M.L.F.), contracts 2020.00835.CEEIND (J.M.M.A.) and 2021.01432.CEECIND (A.B.P.), and project PTDC/EQU-EQU/29737/2017. This work was also supported by the Associate Laboratory for Green Chemistry─LAQV which is financed by national funds from FCT/MCTES (UIDB/50006/2020). Additional financial support has been provided by Khalifa University of Science and Technology through project RC2-2019-007. Computational resources from the Research and Innovation Center on CO and Hydrogen (RICH Center) and from the Almesbar HPC at Khalifa University are gratefully acknowledged. 2
Publisher Copyright:
© 2022 American Chemical Society. All rights reserved.
PY - 2022/8/11
Y1 - 2022/8/11
N2 - It is proven that fluorinated gases (F-gases) have a vast impact on climate change due to their high global warming potential. Hence, it is imperative to search for new molecules to replace them in current applications, as well as technologies to capture, recover, and recycle F-gases to avoid their emissions to the atmosphere. One of the attractive technologies for this purpose is to absorb them in fluorinated ionic liquids (FILs), given their solubilization power. However, the complexity of FILs and the time-consuming experimental methodologies to fully characterize them hinder their prompt usage in this urgent field. In this work, the soft-Statistical Associating Fluid Theory (soft-SAFT) Equation of State is used as a tool to investigate the solubility of six different F-gases (R-32, R-125, R-134a, R-14, R-116, R-218) in five FILs ([C2C1Im][C4F9SO3], [C2C1Im][C4F9CO2], [C2C1py][C4F9SO3], [C2(C6F13)C1Im][N(CF3SO2)2], and [C2(C6F13)C1Im][N(C2F5SO2)2]). The robustness of the soft-SAFT approach allowed the establishment of new FIL models in a simple and fast way, and the calculation of F-gases solubility in them, in excellent agreement with existing experimental data. Once the models were assessed, a systematic study was performed regarding the structural features of FILs favoring their performance to absorb F-gases by using the soft-SAFT approach as a screening tool. It has been obtained that the solubility is favored by the presence of a perfluoroalkyl chain in the imidazolium cation, together with a bulkier anion. In all cases, [C2(C6F13)C1Im][N(C2F5SO2)2] shows a superior solubility of F-gases than the [C2(C6F13)C1Im][N(CF3SO2)2], also indicating that the addition of one carbon to the two anionic symmetric fluorinated chains contributes to the gas-philicity of the FILs. This work proves the relevance of using the soft-SAFT framework to obtain insights into the behavior of such complex systems and key trends, even when experimental data are scarce, as a step forward in assessing systems for separating and recovering F-gases.
AB - It is proven that fluorinated gases (F-gases) have a vast impact on climate change due to their high global warming potential. Hence, it is imperative to search for new molecules to replace them in current applications, as well as technologies to capture, recover, and recycle F-gases to avoid their emissions to the atmosphere. One of the attractive technologies for this purpose is to absorb them in fluorinated ionic liquids (FILs), given their solubilization power. However, the complexity of FILs and the time-consuming experimental methodologies to fully characterize them hinder their prompt usage in this urgent field. In this work, the soft-Statistical Associating Fluid Theory (soft-SAFT) Equation of State is used as a tool to investigate the solubility of six different F-gases (R-32, R-125, R-134a, R-14, R-116, R-218) in five FILs ([C2C1Im][C4F9SO3], [C2C1Im][C4F9CO2], [C2C1py][C4F9SO3], [C2(C6F13)C1Im][N(CF3SO2)2], and [C2(C6F13)C1Im][N(C2F5SO2)2]). The robustness of the soft-SAFT approach allowed the establishment of new FIL models in a simple and fast way, and the calculation of F-gases solubility in them, in excellent agreement with existing experimental data. Once the models were assessed, a systematic study was performed regarding the structural features of FILs favoring their performance to absorb F-gases by using the soft-SAFT approach as a screening tool. It has been obtained that the solubility is favored by the presence of a perfluoroalkyl chain in the imidazolium cation, together with a bulkier anion. In all cases, [C2(C6F13)C1Im][N(C2F5SO2)2] shows a superior solubility of F-gases than the [C2(C6F13)C1Im][N(CF3SO2)2], also indicating that the addition of one carbon to the two anionic symmetric fluorinated chains contributes to the gas-philicity of the FILs. This work proves the relevance of using the soft-SAFT framework to obtain insights into the behavior of such complex systems and key trends, even when experimental data are scarce, as a step forward in assessing systems for separating and recovering F-gases.
UR - https://www.scopus.com/pages/publications/85128505479
U2 - 10.1021/acs.jced.1c00984
DO - 10.1021/acs.jced.1c00984
M3 - Article
AN - SCOPUS:85128505479
SN - 0021-9568
VL - 67
SP - 1951
EP - 1963
JO - Journal of Chemical and Engineering Data
JF - Journal of Chemical and Engineering Data
IS - 8
ER -
