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Screening of ionic liquids to capture CO2 by COSMO‐RS and experiments

Zhang, Xiaochun, Liu, Zhiping, Wang, Wenchuan·2008·AIChE Journal

Abstract

A screening method is proposed for the molecular design of ionic liquids (ILs) to capture carbon dioxide (CO 2), which can reduce efficiently the necessary experimental efforts. The COSMO‐RS method is implemented to predict the Henry's law constants of CO 2 in 408 ILs with various combinations of cations and anions. It is found by the screening that the ILs with the anion tris(pentafluoroethyl)trifluorophosphate ([FEP]) show improved capability to capture CO 2, compared with other ILs reported in literature. Then, three [FEP]‐based ILs are chosen to perform the solubility measurements by the intelligent gravimetric analyzer (IGA 003, Hiden Analytical), with cations of 1‐hexyl‐3‐methylimidazolium ([hmim]), 1‐butyl‐1‐methylpyrrolidinium ([bmpyrr]), and S‐ethyl‐N,N,N′,N′‐tetramethylthiouronium ([ETT]) at 283.2, 298.2, and 323.2 K, up to the pressure of 1.8 MPa. The experimental data show that the solubility of CO 2 in [hmim][FEP] is about 15% higher than that in 1‐hexyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide ([hmim][Tf 2 N]), which is in fair agreement with the screening results, indicating the method proposed in this work is reliable. © 2008 American Institute of Chemical Engineers AIChE J, 2008

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Metadata

Authors
Zhang, X., Liu, Z., & Wang, W.
Venue
AIChE Journal
Publisher
Wiley
Published
2008-07-22
Volume
54
Issue
10
Pages
2717-2728
ISSN
  • 0001-1541 (ISSN-L)
  • 1547-5905
OpenAlex
W2096392387
Cited by
294
References
38
FWCI
6.38
Type
journal article
Language
en
Open access
closed

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Zhang, X., Liu, Z., & Wang, W. (2008). Screening of ionic liquids to capture CO2 by COSMO‐RS and experiments. AIChE Journal. https://doi.org/10.1002/aic.11573

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