Modeling of Aqueous Electrolyte Solutions with Perturbed-Chain Statistical Associated Fluid Theory

Cameretti, Luca F.; Sadowski, Gabriele; Mollerup, Jørgen

doi:10.1021/ie0488142

Cited by 280 publications

(300 citation statements)

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“…The lowest values for ARD were obtained for KI, NaCl and KCl, as 1.63%, 2.16% and 3.92%, respectively. Compared to Cameretti et al (2005) and Held et al (2008), our results for density are not as accurate as theirs, which are generally lower than 1.0%. A possible reason is that, unlike them, we did not use density data for parameter fitting.…”

Section: Resultscontrasting

confidence: 91%

“…Myers et al (2002) determined mean ionic activity coefficients and osmotic coefficients at 298.15 K for 138 aqueous salt solutions by a three adjustable parameter equation containing a term based on the Peng-Robinson EOS, a Born term and a MSA term. Based on the perturbed-chain statistical associated fluid theory, Cameretti et al (2005) used the equation named ePC-SAFT, which joins the PC-SAFT and the Dubye-Hu¨ckel term, to correlate the vapor pressure and the density of 12 salt solutions, considering two adjustable parameters for each ion. Held et al (2008) extended the work done by Cameretti et al correlating densities and mean ionic activity coefficients at 298.15 K and predicting vapor pressures.…”

Section: List Of Symbolsmentioning

confidence: 99%

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Thermodynamic Properties of 1:1 Salt Aqueous Solutions with the Electrolattice Equation of State

Zuber

Checoni

Mathew

et al. 2013

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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Re´sume´-Proprie´te´s thermophysiques des solutions aqueuses de sels 1:1 avec l'e´quation d'e´tat de re´seau pour e´lectrolytes -L'e´quation d'e´tat, dite e´lectrolattice, est un mode`le qui e´tend l'e´quation d'e´tat de Mattedi-Tavares-Castier a`des syste`mes avec e´lectrolytes. Ce mode`le prend en compte l'effet de trois termes. Le premier terme est base´sur les trous dans le re´seau en conside´rant les effets de la composition locale, e´tude effectue´e dans le cadre de la the´orie ge´ne´ralise´e de Van der Waals : l'e´quation d'e´tat de Mattedi-Tavares-Castier a e´te´choisie pour ce premier terme. Les deuxie`me et troisie`me termes sont les contributions de Born et du MSA. Ils tiennent compte du chargement et du de´chargement des ions, et des interactions ioniques al ongue distance, respectivement. Le mode`le n'ayant besoin que de deux parame`tres d'interaction e´nerge´tique, il mode´lise de manie`re satisfaisante la pression de vapeur et le coefficient d'activiteí onique moyenne pour des solutions aqueuses simples contenant du LiCl, LiBr, LiI, NaCl, NaBr, NaI, KCl, KBr, KI, CsCl, CsBr, CsI, ou du RbCl. Deux me´thodes pour obtenir les parame`tres du mode`le sont pre´sente´es et mises en contraste : une me´thode spe´cifique pour le sel en question et une autre base´e sur les ions. Par conse´quent, l'objectif de ce travail est de calculer les proprie´te´s thermophysiques qui sont largement utilise´es pour la conception, l'exploitation et l'optimisation de nombreux proce´de´s industriels, parmi eux le dessalement de l'eau.Abstract -Thermodynamic Properties of 1:1 Salt Aqueous Solutions with the Electrolattice Equation of State -The electrolattice Equation of State (EOS) is a model that extends the MattediTavares-Castier EOS (MTC EOS) to systems with electrolytes. This model considers the effect of three terms. The first one is based on a lattice-hole model that considers local composition effects derived in the context of the generalized Van der Waals theory: the MTC EOS was chosen for this term. The second and the third terms are the Born and the MSA contributions, which take into account ion charging and discharging and long-range ionic interactions, respectively. Depending only on two energy interaction parameters, the model represents satisfactorily the vapor pressure and the mean ionic activity coefficient data of single aqueous solutions containing LiCl, LiBr, LiI, NaCl, NaBr, NaI, KCl, KBr, KI, CsCl, CsBr, CsI, or RbCl. Two methods are presented and contrasted: the salt-specific and the ion-specific approaches. Therefore, the aim of this work is to calculate thermodynamic properties that are extensively used to design, operate and optimize many industrial processes, including water desalination.

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Section: Resultscontrasting

confidence: 91%

Section: List Of Symbolsmentioning

confidence: 99%

Thermodynamic Properties of 1:1 Salt Aqueous Solutions with the Electrolattice Equation of State

Zuber

Checoni

Mathew

et al. 2013

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

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“…The terms for a hc , a disp , a assoc , and a polar were described elsewhere [18,[27][28][29]. The term a ion (Coulomb forces) was represented with the Debye-Hückel theory [33], i.e.…”

Section: Epc-saftmentioning

confidence: 99%

“…The quantities Ä and j are defined in the original ePC-SAFT publication [33]. ePC-SAFT models a pure substance i with a maximum of five parameters: the segment number m seg,i , the segment diameter i , the van der Waals-interaction (dispersion) energy parameter between two segments u i /k B in which k B is the Boltzmann constant.…”

Section: Epc-saftmentioning

confidence: 99%

Modeling imidazolium-based ionic liquids with ePC-SAFT

Held

Sadowski

2012

Fluid Phase Equilibria

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136

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a b s t r a c t ePC-SAFT was used to investigate the density and gas solubilities in imidazolium-based ionic liquids (ILs) applying different modeling strategies. The ion-based strategy including a Debye-Hückel Helmholtzenergy term to represent the ionic interactions describes the experimental data best. For this strategy, the IL was considered to be completely dissociated into a cation and an anion. Each ion was modeled as non-spherical species exerting repulsive, dispersive, and Coulomb forces. A set of ePC-SAFT parameters for seven ions was obtained by fitting to reliable density data of pure ILs up to 1000 bar with a fitting error of 0.14% on average. The model can be used to quantitatively extrapolate the density of pure ILs at temperatures from 283 to 473 K and pressures up to 3000 bar. Moreover, this strategy allows predicting CO 2 solubilities in ILs between 293 and 450 K and up to 950 bar. Applying the same set of IL parameters, the much lower solubility of CH 4 compared to CO 2 can also be predicted with ePC-SAFT.

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“…In the late 1990s, molecular-based equations of state (EOSs), specifically the statistical associating fluid theory (SAFT) [8,9] and the cubic plus association (CPA) EOS [10], were combined with the classical approaches for charged species [1,5,6] and shown to provide an accurate description of the properties of strong electrolyte solutions [11][12][13], extending the range of applicability to more-concentrated solutions. The increasing accuracy in the description of the properties of the solvent and fidelity of the representation of the solvention interactions has been exploited in subsequent work [14][15][16][17][18][19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Development of intermolecular potential models for electrolyte solutions using an electrolyte SAFT-VR Mie equation of state

et al. 2016

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We present a theoretical framework and parameterisation of intermolecular potentials for aqueous electrolyte solutions using the statistical associating fluid theory based on the Mie interaction potential (SAFT-VR Mie), coupled with the primitive, non-restricted mean-spherical approximation (MSA) for electrolytes. In common with other SAFT approaches, water is modelled as a spherical molecule with four off-centre association sites to represent the hydrogen-bonding interactions; the repulsive and dispersive interactions between the molecular cores are represented with a potential of the Mie (generalised Lennard-Jones) form. The ionic species are modelled as fully dissociated, and each ion is treated as spherical: Coulombic ion-ion interactions are included at the centre of a Mie core; the ion-water interactions are also modelled with a Mie potential without an explicit treatment of iondipole interaction. A Born contribution to the Helmholtz free energy of the system is included to account for the process of charging the ions in the aqueous dielectric medium. The parameterisation of the ion potential models is simplified by representing the ion-ion dispersive interaction energies with a modified version of the London theory for the unlike attractions. By combining the Shannon estimates of the size of the ionic species with the Born cavity size reported by Rashin and Honig, the parameterisation of the model is reduced to the determination of a single ion-solvent attractive interaction parameter. The resulting SAFT-VRE Mie parameter sets allow one to accurately reproduce the densities, vapour pressures, and osmotic coefficients for a broad variety of aqueous electrolyte solutions; the activity coefficients of the ions, which are not used in the parameterisation of the models, are also found to be in good agreement with the experimental data. The models are shown to be reliable beyond the molality range considered during parameter estimation. The inclusion of the Born free-energy contribution, together with appropriate estimates for the size of the ionic cavity, allows for accurate predictions of the Gibbs free energy of solvation of the ionic species considered. The solubility limits are also predicted for a number of salts; in cases where reliable reference data are available the predictions are in good agreement with experiment.

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Modeling of Aqueous Electrolyte Solutions with Perturbed-Chain Statistical Associated Fluid Theory

Cited by 280 publications

References 50 publications

Thermodynamic Properties of 1:1 Salt Aqueous Solutions with the Electrolattice Equation of State

Thermodynamic Properties of 1:1 Salt Aqueous Solutions with the Electrolattice Equation of State

Modeling imidazolium-based ionic liquids with ePC-SAFT

Development of intermolecular potential models for electrolyte solutions using an electrolyte SAFT-VR Mie equation of state

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