Solubility\nof the Precombustion Gases CO<sub>2</sub>, CH<sub>4</sub>, CO, H<sub>2</sub>, N<sub>2</sub>, and H<sub>2</sub>S in the Ionic Liquid [bmim][Tf<sub>2</sub>N] from Monte Carlo Simulations
Mahinder Ramdin (1338093)SayeePrasaad Balaji (1587910)José Manuel Vicent-Luna (1735435)Juan José Gutiérrez-Sevillano (1652857)Sofía Calero (1287594)Theo W. de Loos (1338081)Thijs J. H. Vlugt (1275702)
Abstract
Monte Carlo simulations were used\nto compute the solubility of\nthe pure gases CO<sub>2</sub>, CH<sub>4</sub>, CO, H<sub>2</sub>,\nN<sub>2</sub>, and H<sub>2</sub>S in the ionic liquid (IL) 1-butyl-3-methylimidazolium\nbis(trifluoromethylsulfonyl)imide [bmim][Tf<sub>2</sub>N]. Simulations\nin the osmotic ensemble were performed to compute absorption isotherms\nat a temperature of 333.15 K using the versatile continuous fractional\ncomponent Monte Carlo (CFCMC) method. The predicted gas solubilities\nand Henry constants are in good agreement with the experimental data.\nThe Monte Carlo simulations correctly predict the observed solubility\ntrend, which obeys the following order: H<sub>2</sub>S > CO<sub>2</sub> > CH<sub>4</sub> > CO > N<sub>2</sub> > H<sub>2</sub>. Relevant\nseparation selectivities for the precombustion process are calculated\nfrom the pure gas Henry constants and a comparison with experimental\ndata is provided.
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