Determination of Thermodynamic Complexity Constants and Speciation for Multicomplexing Electrolytes within the Mean Spherical Approximation Model

Simonin, Jean‐Pierre

doi:10.1021/acs.iecr.8b04904

Cited by 5 publications

(5 citation statements)

References 65 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For these solutions, not only ion pairing is really strong but also there is evidence of the presence of ion triplets and higher aggregates. 53,57 Except for CdCl 2 and CdI 2 , the predicted molar conductivities are in acceptable agreement with the experimental data. It also should be noted that for most of the 2:1 electrolytes, the RAAD % of model 1 and model 2 is less than other models.…”

Section: Evaluation Of Thesupporting

confidence: 69%

New Electrical Conductivity Model for Electrolyte Solutions Based on the Debye–Hückel–Onsager Theory

Naseri Boroujeni,

Maribo-Mogensen,

Liang

et al. 2023

J. Phys. Chem. B

View full text Add to dashboard Cite

A new electrical conductivity model is developed for unassociated electrolyte solutions based on the Debye–Hückel–Onsager theory. In this model, we assume that a single cation and a single anion with their crystallographic ionic radii are in a continuum medium of the solvent(s). We compare the predictions of the developed model with the experimental measurements of binary 1:1, 2:1, 1:2, 2:2, 1:3, 3:1, 2:3, 3:2, 3:3, 1:4, and 2:4 aqueous solutions in the temperature range 273.15–373.15 K. Our results are in good agreement with the experimental data. An extension of the model was formulated to incorporate ion pairing, and its effectiveness was evaluated across three essential systems: 2:2 aqueous sulfate solutions, ionic liquid-co-solvent systems, and NaCl–water–1,4-dioxane solutions. This adaptation demonstrated a strong correlation with experimental data, highlighting the broad applicability.

show abstract

Section: Evaluation Of Thesupporting

confidence: 69%

New Electrical Conductivity Model for Electrolyte Solutions Based on the Debye–Hückel–Onsager Theory

Naseri Boroujeni,

Maribo-Mogensen,

Liang

et al. 2023

J. Phys. Chem. B

View full text Add to dashboard Cite

show abstract

“…The results are compared with those from the Davies equation. For this purpose, the program “CHEAQS Next” (refs and ) and FORTRAN programs implemented in refs and were employed. The two were cross-checked against each other.…”

Section: Resultsmentioning

confidence: 99%

A Simplified Mean Spherical Approximation Model for the Description of Activity Coefficients in Electrolyte Mixtures

Simonin

Verweij

2022

Ind. Eng. Chem. Res.

Self Cite

View full text Add to dashboard Cite

A simple model is proposed within the framework of the mean spherical approximation (MSA) for a description of activity coefficients in aqueous electrolyte solutions. For simple salts, the model involves only one parameter per salt, which is the diameter of the hydrated cation. The optimum value of the latter is determined from a fit of the mean salt activity coefficient as a function of concentration in binary solutions of strong salts, up to an ionic strength of 3 mol kg −1 . This model is the simplest that can be devised within the MSA. It is thermodynamically consistent for the ion activity coefficients. Its capability to predict activity coefficients in mixtures, without introducing any additional parameter, is examined by testing the results against experimental data for ternary solutions. The results are also compared with those from the (empirical) Davies equation, which is used in speciation programs. Finally, some predictions for the speciation of the self-complexing salt ZnCl 2 , in binary solutions and in mixtures with NaCl, are presented. They are compared with experimental data in the case of binary solutions. Such evaluations may provide relevant information for the speciation of toxic metal cations in brines.

show abstract

“…For the calculations mentioned above, we used CHEAQS Next software. , Detailed computational procedures are elaborated on by Simonin et al. , …”

Section: Discussionmentioning

confidence: 99%

“…63,64 For the calculations mentioned above, we used CHEAQS Next software. 65,66 Detailed computational procedures are elaborated on by Simonin et al 62,67 As indicated in the literature 62 concerning cadmium halides, the maximum number of anions in the complex, denoted as n, is set to 4. The cumulative complex formation constant was obtained from the NIST database.…”

Section: Electrical Conductivity Of Electrolyte Solutions Forming Ionmentioning

confidence: 99%

Novel Model for Predicting the Electrical Conductivity of Multisalt Electrolyte Solutions

Naseri Boroujeni,

Maribo-Mogensen,

Liang

et al. 2024

J. Phys. Chem. B

View full text Add to dashboard Cite

This study presents a novel model to predict the electrical conductivity of multisalt electrolyte solutions by incorporating corrections to the ideal behavior due to relaxation and electrophoretic effects. The performance of the model is evaluated by comparing its predictions with the experimental data of 24 multisalt aqueous solutions. The comparison reveals good agreement for solutions with an ionic strength below 1 mol/L without adjusting any parameter to fit to the experimental data. However, the model tends to overestimate the molar conductivity at higher ionic strengths. The discrepancy is attributed to the neglect of the solvent structure and the formation of ion pairs. It has been speculated how the accuracy of the developed model could be improved in relation to these limitations. Furthermore, the performance of the model is rigorously tested in systems with ion complex formation. It has been demonstrated that when the distribution of ion complexes is calculated from a thermodynamic model and then used to predict the electrical conductivity with the developed model, a satisfactory level of accuracy is attained for these systems.

show abstract

Determination of Thermodynamic Complexity Constants and Speciation for Multicomplexing Electrolytes within the Mean Spherical Approximation Model

Cited by 5 publications

References 65 publications

New Electrical Conductivity Model for Electrolyte Solutions Based on the Debye–Hückel–Onsager Theory

New Electrical Conductivity Model for Electrolyte Solutions Based on the Debye–Hückel–Onsager Theory

A Simplified Mean Spherical Approximation Model for the Description of Activity Coefficients in Electrolyte Mixtures

Novel Model for Predicting the Electrical Conductivity of Multisalt Electrolyte Solutions

Contact Info

Product

Resources

About