TY - GEN
T1 - Interactions of gases with ionic liquids
T2 - Molecular simulation
AU - Deschamps, Johnny
AU - Pádua, Agilio A.H.
PY - 2005/1/1
Y1 - 2005/1/1
N2 - The interactions of argon, methane, nitrogen, oxygen and carbon dioxide with room temperature ionic liquids of the dilakylimidazolium family, 1-butyl-3-methylimidazloium hexafluorophosphate, [bmim][PF6], and 1-butyl-3-methyl-imidazolium tetrafluoroborate, [bmim][BF4], were studied by molecular simulation. The ionic liquids were modeled using a recently proposed force field and the solute gases represented by multi-site models from the literature. The calculated solubilities are in qualitative agreement with experiment concerning the relative magnitude of this property for the different gases. The temperature dependence of the solubilities is correctly predicted for carbon dioxide but has the wrong sign for the remaining gases. Particular attention is devoted to the structure of the solutions of carbon dioxide in the ionic liquids. It was observed that the solubility of carbon dioxide can be correctly predicted from physical interaction only. Our results show that the molecule of carbon dioxide does not interact in a relevant manner with the hydrogen connected to the C2 carbon of the imidazolium ring (the carbon atom bonded to the two nitrogens), as could be expected.
AB - The interactions of argon, methane, nitrogen, oxygen and carbon dioxide with room temperature ionic liquids of the dilakylimidazolium family, 1-butyl-3-methylimidazloium hexafluorophosphate, [bmim][PF6], and 1-butyl-3-methyl-imidazolium tetrafluoroborate, [bmim][BF4], were studied by molecular simulation. The ionic liquids were modeled using a recently proposed force field and the solute gases represented by multi-site models from the literature. The calculated solubilities are in qualitative agreement with experiment concerning the relative magnitude of this property for the different gases. The temperature dependence of the solubilities is correctly predicted for carbon dioxide but has the wrong sign for the remaining gases. Particular attention is devoted to the structure of the solutions of carbon dioxide in the ionic liquids. It was observed that the solubility of carbon dioxide can be correctly predicted from physical interaction only. Our results show that the molecule of carbon dioxide does not interact in a relevant manner with the hydrogen connected to the C2 carbon of the imidazolium ring (the carbon atom bonded to the two nitrogens), as could be expected.
U2 - 10.1021/bk-2005-0901.ch011
DO - 10.1021/bk-2005-0901.ch011
M3 - Conference contribution
AN - SCOPUS:49349088932
SN - 9780841238930
T3 - ACS Symposium Series
SP - 150
EP - 158
BT - Ionic Liquids IIIA
PB - American Chemical Society
ER -