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

Mahinder Ramdin, Qu Chen, Sayee Prasaad Balaji, José Manuel Vicent-Luna, Ariana Torres-Knoop, David Dubbeldam, Sofía Calero, Theo W. de Loos, Thijs J.H. Vlugt

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31 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)74-80
Number of pages7
JournalJournal of Computational Science
Publication statusPublished - Jul 2016
Externally publishedYes


  • Carbon dioxide capture
  • Gas absorption
  • Molecular simulation
  • Natural gas sweetening


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