A Comparative Investigation of Mixing Rules for Property Prediction in Multicomponent Electrolyte Solutions

Rowland, Darren; May, Peter M.

doi:10.1007/s10953-018-0710-7

Cited by 9 publications

(4 citation statements)

References 71 publications

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“…where the subscript "+" denotes the cations in the mixture and gcd is the greatest common divisor function. 29,30 Rowland and May 31 undertook a comprehensive comparison of various mixing rules that can be used for the description of multicomponent electrolyte solutions. Their findings suggest that the disparities among different mixing rules' predictions are typically within the margins of experimental uncertainty, with some better at predicting certain properties than others.…”

Section: Multicomponent Electrolyte Solutionsmentioning

confidence: 99%

Cage-Specific Hydrate Equilibrium Electrolyte Model

Zhu,

May,

Norris

et al. 2024

Energy Fuels

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Understanding the stability of gas hydrates in aqueous electrolyte solutions is pivotal for industrial applications, particularly in oil and gas extraction and desalination processes. Many existing thermodynamic models, while predicting the influence of salts on hydrate dissociation temperatures, are often limited because they require numerous fitting parameters and, hence, are only tailored to specific hydrate systems. Here, we present a model for hydrate stability calculations with 40% fewer parameters but equivalent accuracy to existing approaches. This model has now been extended to include a physically based description of the impact of electrolyte solutions on hydrate equilibria. Utilizing an extended Debye−Huckel equation, we first accurately describe osmotic coefficients for 191 unique single strong electrolyte solutions. Zdanovskii's rule is then employed to predict osmotic coefficients in mixed electrolyte scenarios without any additional parameters. Finally, the predicted osmotic coefficients are used to correct water fugacities calculated via the cubic-plus-association equation of state. The resulting cage-specific hydrate equilibrium electrolyte (CaSH-e) model reliably describes multicomponent mixtures of hydrocarbon and aqueous compounds that include industrially important thermodynamic inhibitors such as methanol and monoethylene glycol. The CaSH-e model's performance is shown to either match or exceed that of current existing models, like CPA-hydrates in MultiFlash 7.0 (CPAHYD-MF) and the Ballard and Sloan model in CSMGem, particularly for chloride and bromide salt mixtures.

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Section: Multicomponent Electrolyte Solutionsmentioning

confidence: 99%

Cage-Specific Hydrate Equilibrium Electrolyte Model

Zhu,

May,

Norris

et al. 2024

Energy Fuels

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“…These all imply strong attenuation of the individual characteristics of the cation, both due to ion-pairing with the sulfate and the strong hydration, characteristic of highly charged ions. This suggests (but does not ensure) that the problem of lacking mixture data can be solved by employing the so-called mixing rules [60], such as the Zdanovskii's rule [61] for water activities or Young's rule for enthalpies, heat capacities and volumes [62]. Problem with the mixing rules is of course that commercial software do not support their explicit application.…”

Section: Further Developmentsmentioning

confidence: 99%

Thermodynamic model for CoSO4(aq) and the related solid hydrates in the temperature range from 270 to 374 K and at atmospheric pressure

Vielma

2021

Calphad

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“…44 Rowland and May compared the effectiveness of several candidate mixture rules for predicting water activity in ternary systems from binary data and found Zdanovskii's rule to be the most effective. 45 The rule states that if two electrolyte solutions with the same water activity are mixed together, the mixture will also have that same water activity. 44 Zdanovskii's rule will be followed for any solution that obeys Zavitsas' model for multicomponent solutions.…”

Section: Zdanovskii's Rule and Zavitsas' Modelmentioning

confidence: 99%

A method to apply Zavitsas' aqueous electrolyte model to multicomponent solutions and its equivalence to Zdanovskii's rule

Reynolds

2021

AIChE Journal

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Zavitsas developed an aqueous electrolyte thermodynamic model and applied it to single electrolyte solutions previously. Here, a method to apply the model to multicomponent solutions is derived by setting the water activity to the mole fraction of free water in the mixture. The method is shown to work effectively for the CsBr-KNO 3 -H 2 O and CsCl-KNO 3 -H 2 O systems at 100.3 C even at concentrations greater than 6 molal. The largest error in the prediction of water activities was just À0.00365 for the CsBr-KNO 3 -H 2 O system and À0.00631 for the CsCl-KNO 3 -H 2 O system.Zavitsas' model naturally obeys Zdanovskii's rule because when two electrolyte solutions with the same fraction of free water are mixed together, water is obviously going to have that same fraction in the mixture. This means that Zavitsas' model will likely work well for the many electrolytes that obey Zdanovskii's rule.

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A Comparative Investigation of Mixing Rules for Property Prediction in Multicomponent Electrolyte Solutions

Cited by 9 publications

References 71 publications

Cage-Specific Hydrate Equilibrium Electrolyte Model

Cage-Specific Hydrate Equilibrium Electrolyte Model

Thermodynamic model for CoSO4(aq) and the related solid hydrates in the temperature range from 270 to 374 K and at atmospheric pressure

A method to apply Zavitsas' aqueous electrolyte model to multicomponent solutions and its equivalence to Zdanovskii's rule

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