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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• 作者：Mahinder Ramdin ; Sayee Prasaad Balaji ; Jos茅 Manuel Vicent-Luna ; Juan Jos茅 Guti茅rrez-Sevillano ; Sof铆a Calero ; Theo W. de Loos ; Thijs J. H. Vlugt
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：October 16, 2014
• 年：2014
• 卷：118
• 期：41
• 页码：23599-23604
• 全文大小：233K
• ISSN：1932-7455

文摘

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.