Modeling Tetra-n-butyl ammonium halides aqueous solutions with the electrolyte cubic plus association equation of state

Sun, Li; Solms, Nicolas von; Kontogeorgis, Georgios M.

doi:10.1016/j.fluid.2018.12.033

Cited by 20 publications

(30 citation statements)

References 80 publications

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“…In this way, DHFULL still presents a thermodynamically consistent approach, and it can be integrated into a thermodynamic model, for example, an equation of state, 29 with other molecular interactions considered. The integrated model shall then offer the capability to describe various experimental data over a wide range of temperature, pressure and concentration 30,38,49,51,69,70 . It also provides the flexibility to adjust the size parameters together with other model parameters to the experimental data if this becomes necessary.…”

Section: Resultsmentioning

confidence: 99%

Predicting activity coefficients with the Debye–Hückel theory using concentration dependent static permittivity

et al. 2020

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In order to investigate the impacts of a concentration dependent static permittivity in the Debye-Hückel theory, two electrostatic Helmholtz free energy models and four activity coefficient models, with the ion-solvent interactions naturally included, are derived under different assumptions. The effects of static permittivity and model parameters are analyzed by predicting the mean ionic activity coefficients. It is found out that it is reasonable to assume a constant static permittivity in deriving the electrostatic Helmholtz free energy model but it is highly recommended to take the concentration dependence of static permittivity into account in subsequent calculations of thermodynamic properties. The activity coefficient model derived in this way accurately predicts the mean ionic activity coefficients of the investigated systems up to 0.1 mol/kg H 2 O, which indicates that the size parameters in the Debye-Hückel theory might be determined in advance before it is integrated into a more complete thermodynamic model.

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Section: Resultsmentioning

confidence: 99%

Predicting activity coefficients with the Debye–Hückel theory using concentration dependent static permittivity

et al. 2020

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“…the model parameters are by nature ion specific. In order to minimize the number of parameters, a series of assumptions have been made 32,[38][39] .…”

Section: Electrolyte Cubic-plus-associationmentioning

confidence: 99%

Analysis of Some Electrolyte Models Including Their Ability to Predict the Activity Coefficients of Individual Ions

Sun

Solms

Kontogeorgis

2020

Ind. Eng. Chem. Res.

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“…which is equivalent to Eq. (22), but in which the first term represents the effective contribution from shielded ion-ion interactions (direct ion-ion forces reduced by a factor of ε A ).…”

Section: F Ion Chemical Potential In Dilute Solutionsmentioning

confidence: 99%

“…Besides this exception, many models have accounted for the effect of ion-solvent forces by adding an independent "Born" term to the Helmholtz or Gibbs energy, or directly to the chemical potential of an ion. This has been the case of models based on the Peng-Robinson equation of state (EOS) 8,20 , on the cubic-plus-association (CPA) EOS 21,22 , on the Soave-Redlich-Kwong (SRK) EOS 23 , on the electrolyte-NRTL model 3,24,25 , and on SAFTtype equations [10][11][12][13] . Another case is the II+IW model 26,27 in which the chemical potential of an ion comprises an ion-ion (II), and an ion-solvent (IW), interaction term.…”

Section: Introductionmentioning

confidence: 99%

On the “Born” term used in thermodynamic models for electrolytes

Simonin

2019

The Journal of Chemical Physics

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In the literature, many expressions for the Helmholtz or Gibbs energy of electrolyte solutions have included a term that takes into account the variation of the solution permittivity with the composition of solution (within, e.g., the SAFT formalism). This contribution is often called the "Born" term because it was inspired by the classic expression established by Born to describe the solvation energy of an ion. The present work is an attempt to get more physical insight into this semi-empirical "Born" term. The way in which it has been used in the literature is briefly examined and its typical magnitude is evaluated. Next it is proposed to use the non-primitive mean spherical approximation (MSA) model to calculate the chemical potential of an ion in a solution composed of charged hard spheres (the ions) and dipolar hard spheres (the solvent). The cation and the anion are monovalent monoatomic ions of equal diameter. The dipoles have a different size, and mimic water molecules. The theoretical expressions for this model were found to fulfill the Gibbs-Duhem relation, which suggests that they are correct. A rescaled ion-dipole contribution is introduced, in a form that is suitable for inclusion in electrolyte models. It is compared with a "Born" term expressed in the same framework. It is found that the former is in general not well estimated by the latter. The two might even be of opposite signs in the case of ions of sufficiently small size.

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Modeling Tetra-n-butyl ammonium halides aqueous solutions with the electrolyte cubic plus association equation of state

Cited by 20 publications

References 80 publications

Predicting activity coefficients with the Debye–Hückel theory using concentration dependent static permittivity

Predicting activity coefficients with the Debye–Hückel theory using concentration dependent static permittivity

Analysis of Some Electrolyte Models Including Their Ability to Predict the Activity Coefficients of Individual Ions

On the “Born” term used in thermodynamic models for electrolytes

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