Solubilities of CO2, CH4, C2H6, and SO2 in ionic liquids and Selexol from Monte Carlo simulations

Title

Solubilities of CO2, CH4, C2H6, and SO2 in ionic liquids and Selexol from Monte Carlo simulations

 Author

Ramdin, M. (TU Delft Engineering Thermodynamics) ORCID 0000-0002-8476-7035
Balaji, S.P. (TU Delft Engineering Thermodynamics)
Vicent Luna, J.M. (University Pablo de Olavide)
Torres-Knoop, A (Universiteit van Amsterdam)
Dubbeldam, David (Universiteit van Amsterdam)
Calero, S (University Pablo de Olavide)
de Loos, T.W. (TU Delft Engineering Thermodynamics)
Vlugt, T.J.H. (TU Delft Engineering Thermodynamics) ORCID 0000-0003-3059-8712

 Date

2016

 Abstract

Monte Carlo simulations are used to calculate the solubility of natural gas components in ionic liquids (ILs) and Selexol, which is a mixture of poly(ethylene glycol) dimethyl ethers. The solubility of the pure gases carbon dioxide (CO2), methane (CH4), ethane (C2H6), and sulfur dioxide (SO2) in the ILs 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([Cnmim][Tf2N], n = 4, 6), 1-ethyl-3-methylimidazolium diethylphosphate ([emim][dep]), and Selexol (CH3O[CH2CH2O]nCH3, n = 4, 6) have been computed at 313.15 K and several pressures. The gas solubility trend observed in the experiments and simulations is: SO2 > CO2 > C2H6 > CH4. Overall, the Monte Carlo simulation results are in quantitative agreement with existing experimental data. Molecular simulation is an excellent tool to predict gas solubilities in solvents and may be used as a screening tool to navigate through the large number of theoretically possible ILs.


 Subject

Carbon dioxide capture
Gas absorption
Molecular simulation
Natural gas sweetening

 To reference this document use:

http://resolver.tudelft.nl/uuid:08f0049b-a93e-405f-9dbe-a95bd38e3b14

 DOI

https://doi.org/10.1016/j.jocs.2015.09.002

 Embargo date

2017-09-10

 ISSN

1877-7503

 Source

Journal of Computational Science, 15, 74-80

 Event

International Computational Science and Engineering Conference 2015, 2015-05-11 → 2015-05-12, Doha, Qatar

 Bibliographical note

Accepted Author Manuscript

 Part of collection

Institutional Repository

 Document type

journal article

 Rights

© 2016 M. Ramdin, S.P. Balaji, J.M. Vicent Luna, A Torres-Knoop, David Dubbeldam, S Calero, T.W. de Loos, T.J.H. Vlugt
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