A Monte Carlo Simulation Study To Predict the Solubility of Carbon Dioxide, Hydrogen, and Their Mixture in the Ionic Liquids 1-Alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ([Cnmim+][Tf2N–], n = 4, 6)

Autor:	Edward J. Maginn, Eliseo Marin-Rimoldi, Ramesh Singh
Rok vydání:	2014
Předmět:	chemistry.chemical_classification Hydrogen General Chemical Engineering Inorganic chemistry chemistry.chemical_element General Chemistry C4mim Industrial and Manufacturing Engineering chemistry.chemical_compound chemistry Amide Ionic liquid Solubility Absorption (chemistry) Selectivity Alkyl
Zdroj:	Industrial & Engineering Chemistry Research. 54:4385-4395
ISSN:	1520-5045 0888-5885
DOI:	10.1021/ie503086z
Popis:	Ionic liquids are being investigated as potential solvents for pre- and post-combustion CO2 capture. In pre-combustion applications, knowledge of the selectivity of CO2 over H2 in high-pressure and high-temperature gas mixtures is crucial. In the present work, the solubility of carbon dioxide, hydrogen, and their mixture in the ionic liquids 1-alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ([Cnmim+][Tf2N–], n = 4, 6) is computed using the isothermal–isobaric Gibbs ensemble Monte Carlo (NPT-GEMC) method. The predicted solubility for CO2 and H2 in 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ([C4mim+][Tf2N–]) and 1-n-hexyl-3-methylimidazolium bis(trifluoromethanesulfonyl)amide ([C6mim+][Tf2N–]) are compared with experimental results. It is found that the predicted absorption isotherms for pure gases in the studied ionic liquids (ILs) agree reasonably well with the available experimental results. The Henry’s Law constants, partial molar enthalpies of absorption, partial mola...
Databáze:	OpenAIRE
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