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Investigation on the solubility of SO2 and CO2 in imidazolium-based ionic liquids using NPT Monte Carlo simulation
, Article Journal of Physical Chemistry B ; Volume 115, Issue 46 , 2011 , Pages 13599-13607 ; 15206106 (ISSN) ; Taghikhani, V ; Elliott, J. R ; Sharif University of Technology
2011
Abstract
The solubility of sulfur dioxide (SO2) and carbon dioxide (CO2) at P = 1 bar in a series of imidazolium-based room-temperature ionic liquids (RTILs) is calculated by Monte Carlo simulation in NPT ensemble using the OPLS-UA force field and Widom particle insertion method. The studied ILs were 1-butyl-3-methylimidazolium ([bmim]+) tetrafluoroborate ([BF4]-), [bmim]+ hexafluorophosphate ([PF 6]-), [bmim]+ bromide ([Br]-), [bmim]+ nitrate ([NO3]-), [bmim]+ bis-(trifluoromethyl) sulfonylimide ([Tf2N]-), and 1-ethyl-3-methylimidazolium tetrafluoroborate ([emim][BF4]). To validate the simulations, the liquid density of studied ILs and the solubility of CO2 in [bmim][PF6] was compared with...
Thermodynamic modeling of hydrogen sulfide solubility in ionic liquids using modified SAFT-VR and PC-SAFT equations of state
, Article Fluid Phase Equilibria ; Volume 309, Issue 2 , 2011 , Pages 179-189 ; 03783812 (ISSN) ; Behzadi, B ; Ghotbi, C ; Sharif University of Technology
2011
Abstract
Equations of state based on the statistical associating fluid theory for potentials of variable range (SAFT-VR) and the perturbed chain statistical associating fluid theory (PC-SAFT) have been used to model the PVT behavior of ionic liquids and the solubility of H2S in six imidazolium-based ionic liquids. The studied systems included [bmim][PF6], [hmim][PF6], [bmim][BF4], [hmim][BF4], [bmim][NTF2] and [hmim][NTF2] at various temperatures and pressures.For pure components, parameters of the models have been obtained by fitting the models to experimental data on liquid densities; the average relative deviation between the calculated and experimental densities for ionic liquids is less than...