@article{10902/26767,
year = {2022},
month = {11},
url = {https://hdl.handle.net/10902/26767},
abstract = {This work reports a study of the absorption of fluorinated refrigerant gases in ionic liquids (ILs) from a combined experimental and computational approach to gain insights into the solvation of these greenhouse gases. The results allow the selection of solvents for fluorinated gas recovery, based on molecular characteristics, and improve the recyclability of these high-value-added compounds. The solubility of R-134a, R-1234yf, and R-1234ze(E) was measured experimentally in 1-alkyl-3-methylimidazolium tricyanomethanide ILs at 283.15–323.15 K and up to 5 bar to investigate the influence of the alkyl side chain length of the cations in the ILs. Molecular dynamics was used to study solvation environments around refrigerant molecules in terms of radial distribution functions, coordination numbers, and spatial distribution functions. Simulations were carried out with the recent CL&Pol polarizable force field for ILs, which includes polarization effects explicitly. The force field was validated against experimental solubility through free-energy perturbation calculations. The main effects influencing the solubility of fluorinated refrigerants in ILs result from interactions with the anions and with the cation head group alkyl chain, setting a basis for a rational selection and design of ILs for processes to recover and recycle refrigerants in a circular economy model.},
organization = {This publication is a result of project PID2019-105827RB-I00 funded by MCIN/AEI/10.1039/501100011033 (Spain). S. A.-D. acknowledges the FPU18/03939 grant funded by MCIN/AEI/10.1039/501100011033 and the funding for the research stay EST21/00100. MD simulations were performed on the computer clusters of the Pôle Scientifique de Modélisation Numérique (PSMN) at the ENS de Lyon (France). S. A.-D. thanks Agílio Pádua and Margarida Costa Gomes for hosting him as a visiting researcher at the Ionic Liquids group of Laboratoire de Chimie of the ENS de Lyon.},
publisher = {American Chemical Society},
publisher = {ACS Sustainable Chemistry and Engineering, 2022, 10(46), 15124-15134},
title = {Understanding the molecular features controlling the solubility differences of R-134a, R-1234ze(E), and R-1234yf in 1-alkyl-3-methylimidazolium tricyanomethanide ionic liquids},
author = {Asensio Delgado, Salvador and Viar Fernández, Miguel and Pádua, Agílio A.H. and Zarca Lago, Gabriel and Urtiaga Mendia, Ana María},
}