COSMO-RS guided screening of ionic liquids for the separation of fluorinated greenhouse gases R-410A: Delving into anion, cation effects, and hydrogen bond dynamics

Reclamation of high-GWP near-azeotropic refrigerant R-410 A (50 wt% R-32 (difluoromethane) + 50 wt% R-125 (pentafluoroethane)) can be an effective way to mitigate the greenhouse effect and achieve a circular economy. Efficient ionic liquids (ILs) as extractants needed to be found for the extractive...

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Published in:Environmental research 2023-12, Vol.239, p.117386-117386, Article 117386
Main Authors: Ye, Gongran, Wu, Xilei, Gao, Neng, Xu, Yingjie, Guo, Zhikai, Han, Xiaohong
Format: Article
Language:English
Subjects:
COSMO-RS
Ionic liquids
R-410A
Refrigerant reclamation
Solubility
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Summary:Reclamation of high-GWP near-azeotropic refrigerant R-410 A (50 wt% R-32 (difluoromethane) + 50 wt% R-125 (pentafluoroethane)) can be an effective way to mitigate the greenhouse effect and achieve a circular economy. Efficient ionic liquids (ILs) as extractants needed to be found for the extractive distillation (ED) separation process of R-410 A. Given the numerous combinations of cations and anions in ILs, the discovery of an efficient IL via experimental methods proves to be an exceedingly complex task. In this work, the solubilities of R-32, and R-125 in 840 conventional ILs (comprised of 20 cations and 42 anions) were analyzed based on infinite dilution activity coefficient. The absorption mechanisms of R-32 and R-125 in ILs were elucidated by analyzing excess enthalpy (HE), excess Gibbs free energy (GE)) and surface charge density distribution through COSMO-RS (Conductor-like Screening Model for Real Solvents). Results revealed that HE and GE of the mixture formed by R-125 and most ILs surpassed those of R-32, resulting in higher solubility of R-32 in most ILs compared to R-125. Structural changes of anions and cations had a greater effect on the solubility of R-125 in ILs. It is found for the first time that the existence of a strong hydrogen bond donor region in cations/anions generated intense repulsion with the hydrogen atom in R-125. Furthermore, a large area of weak polarity on the surface of cations/anions was difficult to form an effective charge shield with fluorine atoms in R-125, thus inhibiting the dissolution of R-125. Finally based on the identified interaction sites, combined with melting point and viscosity, some novel functional ILs with high selectivity for R-32 + R-125 were designed and determined for actual separation process. These findings significantly enrich the understanding of the solubility mechanism and provide theoretical guidance for designing new ILs for R-410 A reclamation. [Display omitted] •Screening of 840 ILs for R-410 A separation process using COSMO-RS model.•Effect of anions/cations on the solubility of R-32 and R-125 in ILs were investigated.•The existence of strong H-bond donor regions inhibited the dissolution of R-125.•Functional ILs with high selectivity were designed based on the discovered sites.
ISSN:0013-9351
1096-0953
DOI:10.1016/j.envres.2023.117386