Why Is CO2 So Soluble in Imidazolium-Based Ionic Liquids? Export

@article{citeulike:2620167, abstract = {PMID: 15099115 Experimental and molecular modeling studies are conducted to investigate the underlying mechanisms for the high solubility of CO2 in imidazolium-based ionic liquids. CO2 absorption isotherms at 10, 25, and 50 oC are reported for six different ionic liquids formed by pairing three different anions with two cations that differ only in the nature of the acidic site at the 2-position on the imidazolium ring. Molecular dynamics simulations of these two cations paired with hexafluorophosphate in the pure state and mixed with CO2 are also described. Both the experimental and the simulation results indicate that the anion has the greatest impact on the solubility of CO2. Experimentally, it is found that the bis(trifluoromethylsulfonyl)imide anion has the greatest affinity for CO2, while there is little difference in CO2 solubility between ionic liquids having the tetrafluoroborate or hexafluorophosphate anion. The simulations show strong organization of CO2 about hexafluorophosphate anions, but only small differences in CO2 structure about the different cations. This is consistent with the experimental finding that, for a given anion, there are only small differences in CO2 solubility for the two cations. Computed and measured densities, partial molar volumes, and thermal expansion coefficients are also reported.}, address = {Contribution from the Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556}, author = {Cadena, Cesar and Anthony, Jennifer L. and Shah, Jindal K. and Morrow, Timothy I. and Brennecke, Joan F. and Maginn, Edward J.}, citeulike-article-id = {2620167}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/ja039615x}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/ja039615x}, day = {1}, doi = {10.1021/ja039615x}, journal = {Journal of the American Chemical Society}, keywords = {co2, ionic, liquid, soluble}, month = {April}, number = {16}, pages = {5300--5308}, posted-at = {2009-07-29 17:58:22}, priority = {2}, title = {Why Is CO2 So Soluble in Imidazolium-Based Ionic Liquids?}, url = {http://dx.doi.org/10.1021/ja039615x}, volume = {126}, year = {2004} }

TY - JOUR ID - citeulike:2620167 L3 - citeulike-article-id:2620167 N2 - PMID: 15099115 Experimental and molecular modeling studies are conducted to investigate the underlying mechanisms for the high solubility of CO2 in imidazolium-based ionic liquids. CO2 absorption isotherms at 10, 25, and 50 oC are reported for six different ionic liquids formed by pairing three different anions with two cations that differ only in the nature of the acidic site at the 2-position on the imidazolium ring. Molecular dynamics simulations of these two cations paired with hexafluorophosphate in the pure state and mixed with CO2 are also described. Both the experimental and the simulation results indicate that the anion has the greatest impact on the solubility of CO2. Experimentally, it is found that the bis(trifluoromethylsulfonyl)imide anion has the greatest affinity for CO2, while there is little difference in CO2 solubility between ionic liquids having the tetrafluoroborate or hexafluorophosphate anion. The simulations show strong organization of CO2 about hexafluorophosphate anions, but only small differences in CO2 structure about the different cations. This is consistent with the experimental finding that, for a given anion, there are only small differences in CO2 solubility for the two cations. Computed and measured densities, partial molar volumes, and thermal expansion coefficients are also reported. IS - 16 JF - Journal of the American Chemical Society AD - Contribution from the Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556 EP - 5308 TI - Why Is CO2 So Soluble in Imidazolium-Based Ionic Liquids? VL - 126 SP - 5300 KW - co2 KW - ionic KW - liquid KW - soluble AU - Cadena, Cesar AU - Anthony, Jennifer AU - Shah, Jindal AU - Morrow, Timothy AU - Brennecke, Joan AU - Maginn, Edward PY - 2004/04/01/ UR - http://dx.doi.org/10.1021/ja039615x ER -