Thermodynamic Modeling of Aqueous Ionic Liquid Solutions Using PC-SAFT Equation of State

Abstract

In this work, an equation of state has been utilized for thermodynamic modeling of aqueous ionic liquid (IL) solutions. The proposed equation of state is a combination of perturbed chain statistical associating fluid theory (PC-SAFT) equation of state and mean spherical approximation (MSA) term. In this model, the ion-based approach has been used to adjust the model parameters. The ion parameters have been estimated through simultaneous fitting to experimental mean ionic activity coefficient and liquid density data of strong electrolytes. Using adjusted ion parameters, osmotic coefficients, mean ionic activity coefficients, liquid densities, apparent molar volume, and water activity of several ILs, assumed as chainlike electrolytes, have been calculated. Results show that PC-SAFT, in combination with the MSA term has acceptable accuracy for prediction of density, apparent molar volume, and activity coefficient of ILs. The average deviations of predicted mean ionic activity coefficients, liquid densities, water activity, and apparent molar volume are 6.43, 0.86, 0.033, and 8.20%, respectively.

Prediction of thermodynamic properties of aqueous electrolyte solutions using equation of state

“…In this work, the free energy due to the electrostatic interactions between ions is considered by Debye Hückel (DH) theory . In our previous work, the primitive MSA was used for long range interaction. Recent investigations showed that the primitive MSA performs similarly to the DH theory .…”

“…The ion‐specific parameters and ion‐specific coefficients were fitted to experimental activity coefficients and solution densities data up to 473.15 K. Among all available SAFT models, the PC‐SAFT EOS has been widely applied to multitude of the systems including electrolyte solutions. The electrolyte PC‐SAFT versions have been developed by the combination of PC‐SAFT and Debye Hückel (DH) or MSA long range term . Recently, the electrolyte polar PC‐SAFT (ePPC‐SAFT) has been utilized to treat aqueous solution of single salts up to high temperature without requiring temperature‐dependent model parameters .…”

Development of electrolyte SAFT-HR equation of state for single electrolyte solutions

“…The optimal values of ν 00 and u 0 /k B for each Table 1. SAFT-HR parameters for pure water in the temperature range of 283-613 K [30] Parameters m ion of a salt are listed in Table 2. Moreover, Table 2 gives the comparison of the results of this work with that of Liu et al [39] who used the NPM MSA model coupled with SAFT EoS [14] for calculating mean ionic activity coefficients of 46 single 1 : 1 electrolytes.…”

“…Herzog et al [29] used an NPM term coupled with PC-SAFT EoS to model completely dissociating aqueous alkali halide systems. Shahriari et al [30] used the MSA model coupled PC-SAFT EoS for thermodynamic modeling of aqueous ionic liquid solutions. In this work, to consider the electrostatic interactions between charged particles, the explicit simple version of MSA model [6] is coupled with SAFT-HR EoS [31,32] proposed by Huang and Radosz.…”

Density and viscosity study of pyridinium based ionic liquids as potential absorbents for natural refrigerants: Experimental and modelling

“…Perturbed-chain statistical fluid theory, PC-SAFT, and hard-sphere, HS, were tested to analysed volumetric and viscometric behaviour, respectively, for [ [9], Shahriari et al [10], Domańska et al [11] and Paduszyníski et al [12].…”