Journal of Chemical Thermodynamics, Vol.37, No.6, 595-602, 2005
Solubility of oxygen in the ionic liquid [bmim][PF6]: Experimental and molecular simulation results
New experimental results are presented for the solubility of oxygen in the ionic liquid 1-N-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]) for temperatures from (293.2 to 373.1) K and pressures up to 9.1 MPa. The ionic liquid [bmim][PF6] is a poor solvent for oxygen; for example, at 9 MPa only about 0.16 mol of the gas are dissolved in I kg of the ionic liquid. Nearly no influence of temperature on the solubility of oxygen in [bmim][PF6] was observed. The (extended) Henry's law is applied to correlate the solubility pressures. Furthermore, prediction results from Gibbs ensemble Monte Carlo simulations (at constant pressure and temperature, i.e., NpT-GEMC) are reported. The intermolecular forces are approximated by an effective pair potential for oxygen (the two-center Lennard-Jones model proposed by Coon et al.) and by a quantum-chemistry based pair potential for [bmim][PF6] (the UA1 model by Shah et al.). The interactions between unlike groups are calculated by applying common mixing rules (without any adjustable binary parameters). (c) 2005 Published by Elsevier Ltd.
Keywords:gas solubility Henry's constant;oxygen;ionic liquid;[bmim][PF6];1-N-butyl-3-methylimidazolium hexafluorophosphate;Monte Carlo simulation