Estimating CO₂ Solubility in Aqueous Na⁺–K⁺–Mg²⁺–Ca²⁺–Cl^––SO₄^2– Solutions with Electrolyte NRTL–PC-SAFT Model

Abstract

A comprehensive thermodynamic model based on electrolyte nonrandom two-liquid (eNRTL) equation in conjunction with PC-SAFT equation-of-state has been developed for estimating CO 2 solubility in aqueous solutions of NaCl, KCl, MgCl 2 , CaCl 2 , Na 2 SO 4 , K 2 SO 4 , MgSO 4 and their mixtures. The eNRTL binary interaction parameters for CO 2 −electrolyte pairs are regressed using the experimental vapor−liquid equilibrium data for the CO 2 + H 2 O + salt ternary systems in the temperature range of 273.15 to 433.15 K, and pressure up to 71 MPa. The model gives an accurate representation of the phase behavior including the salting-out effect of different electrolytes for CO 2 solubility covering temperatures up to 473.15 K, pressures up to 120 MPa, and salt concentrations up to saturation. With the CO 2 −H 2 O interaction parameters set to zero, and the H 2 O−electrolyte, CO 2 −electrolyte and electrolyte−electrolyte pair interaction parameters identified, the model is capable of accurately estimating CO 2 solubility in aqueous brine solutions without regressing any additional interaction parameters.

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Influence of Solvents and Salts on CO2 Solubility and the Impact on an Esterification Reaction

“…5 Over the past decades, CO 2 solubility has been modeled by many researchers using different approaches, such as Statistical Associating Fluid Theory (SAFT), 6 SAFT-VRE, 7 SAFT-γ Mie, 8 electrolyte Cubic-Plus-Association (e-CPA), 9 or nonrandom two-liquid (NRTL)-Perturbed-Chain (PC)-SAFT. 10 However, all of these approaches are not predictive since they require fit parameters. Thus, electrolyte PC-SAFT (ePC-SAFT) advanced was developed, which contains a modified Born term to account for the concentration-dependent dielectric-induced solvation of the ions.…”

“…Over the past decades, CO 2 solubility has been modeled by many researchers using different approaches, such as Statistical Associating Fluid Theory (SAFT), SAFT-VRE, SAFT-γ Mie, electrolyte Cubic-Plus-Association (e-CPA), or nonrandom two-liquid (NRTL)- Perturbed-Chain (PC)-SAFT . However, all of these approaches are not predictive since they require fit parameters.…”

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