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Solubility of the Precombustion Gases CO2, CH4, CO, H2, N2, and H2S in the Ionic Liquid [bmim][Tf2N] from Monte Carlo Simulations

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† Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628 CB Delft, The Netherlands
‡ Department of Physical, Chemical, and Natural Systems, University Pablo de Olavide, Carretera de Utrera km. 1, 41013 Seville, Spain
*E-mail: [email protected]
Cite this: J. Phys. Chem. C 2014, 118, 41, 23599–23604
Publication Date (Web):September 22, 2014
https://doi.org/10.1021/jp5080434
Copyright © 2014 American Chemical Society
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    Abstract

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    Monte Carlo simulations were used to compute the solubility of the pure gases CO2, CH4, CO, H2, N2, and H2S in the ionic liquid (IL) 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [bmim][Tf2N]. Simulations in the osmotic ensemble were performed to compute absorption isotherms at a temperature of 333.15 K using the versatile continuous fractional component Monte Carlo (CFCMC) method. The predicted gas solubilities and Henry constants are in good agreement with the experimental data. The Monte Carlo simulations correctly predict the observed solubility trend, which obeys the following order: H2S > CO2 > CH4 > CO > N2 > H2. Relevant separation selectivities for the precombustion process are calculated from the pure gas Henry constants and a comparison with experimental data is provided.

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    Force field parameters of all the studied components and details of the Peng–Robinson equation of state modeling can be found here. This material is available free of charge via the Internet at http://pubs.acs.org/.

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