Prediction of CO2 chemical absorption isotherms for ionic liquid design by DFT/COSMO-RS calculations
Entity
UAM. Departamento de Ingeniería QuímicaPublisher
ElsevierDate
2020-10-13Citation
10.1016/j.ceja.2020.100038
Chemical Engineering Journal Advances 4 (2020): 100038
ISSN
2666-8211 (online)DOI
10.1016/j.ceja.2020.100038Funded by
The authors are very grateful to Ministerio de Economía y Competitividad (MINECO) of Spain (project CTQ2017-89441-R) and Comunidad de Madrid (P2018/EMT4348) for financial support. We also thank Centro de Computación Científica de la Universidad Autónoma de Madrid for computational facilitiesProject
Gobierno de España. CTQ2017-89441-R; Comunidad de Madrid. P2018/EMT4348/SUSTECEditor's Version
https://doi.org/10.1016/j.ceja.2020.100038Subjects
Ionic Liquids; CO2 Chemical Absorption; Molecular Simulation; Isotherm Prediction; QuímicaRights
© 2020 The Authors. Published by Elsevier B.V.Esta obra está bajo una licencia de Creative Commons Reconocimiento-NoComercial-SinObraDerivada 4.0 Internacional.
Abstract
Ionic liquids with an aprotic heterocyclic anion (AHA-ILs) is a promising family of compounds to overcome the challenge of CO2 capture. In this work, a computational methodology has been developed to predict CO2 chemical absorption isotherms in AHA-ILs without the need of experimental data. This methodology combines DFT and COSMO-RS calculations allowing the design of new chemical absorbents for CO2 capture. The CO2 physical absorption equilibrium constants (Henry's law constants), chemical equilibrium constants and reaction enthalpies were reliably predicted by proposed computational approach, by means of comparison to available experimental data of 9 different AHA-ILs. Finally, 15 newly designed AHA-ILs were evaluated to demonstrate the flexibility of the DFT/COSMO-RS tool by predicting their CO2 absorption isotherms. The evaluated absorbents compromise very different behaviors: from physical absorption to reactions completely displaced toward products at very low CO2 partial pressure, emphasizing the extremely tunable character of AHA-ILs. Current results will definitively contribute to link molecular and processes scales in the research of new CO2 capture technology based on ILs
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Google Scholar:Moya Álamo, Cristian
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Hospital-Benito, Daniel
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Santiago Lorenzo, Rubén
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Lemus Torres, Jesús
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Palomar Herrero, José Francisco
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