Fluid Phase Equilibria, Vol.410, 9-22, 2016
Modeling the density of ionic liquids with ePC-SAFT
ePC-SAFT was used to model the densities of ionic liquids (ILs) up to high pressures and temperatures. The ILs under consideration contained one of the IL-cations [C(n)mim](+), [C(n)py](+), [C(n)mpy](+), [C(n)mpyr](+) or [THTDP](+), and one of the IL-anions [Tf2N](-), [PF6](-), [BF4](-), [tfo](-), [DCA](-), [C1SO4](-), [C2SO4](-), [eFAP](-), [Ac](-) or Br-, respectively. Within the ePC-SAFT framework, IL-ion specific parameters were applied that are valid independent of the IL they are part of. Each IL-ion was modeled as a non-spherical species exerting repulsive, dispersive and Coulomb forces. The ePC-SAFT parameters for [C(n)mim](+) (n = 2, 4, 6 and 8), [Tf2N](-), [PF6](-), and [BF4](-) were taken from our previous work (Fluid Phase Equilibria 2012 (335) 64-73). Based on these parameters, all parameters of the other IL-ions were fitted to experimental density of pure ILs up to high pressures in a broad temperature range. Being provided with ion-specific and linearly molecular-weight-dependent parameters, ePC-SAFT allows reliably representing/predicting pure-IL and mixed-IL density up to high pressures. (C) 2015 Elsevier B.V. All rights reserved.