A thermodynamic model for strong aqueous electrolytes based on the eSAFT-VR Mie equation of state

Selam, Muaz A.; Economou, Ioannis G.; Castier, Marcelo

doi:10.1016/j.fluid.2018.02.018

Cited by 55 publications

(56 citation statements)

References 77 publications

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“…It has been observed by some authors that the temperature behavior of the activity coefficient is not monotonous: Figure shows that the activity coefficient curves first increase and then decrease with temperature. The experimental data , are presented by smoothed lines to have a better view and interpretation of the variation.…”

Section: External Consistency Analysismentioning

confidence: 97%

Data Analysis for Electrolyte Systems: A Method Illustrated on Alkali Halides in Water

et al. 2021

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In the recent years, the need to improve the thermodynamic models, particularly making them more precise and predictable for complex systems, has increased [Industrial Requirements for Thermodynamics and Transport PropertiesHendriksE. Hendriks, E. Ind. Eng. Chem. Res.2010491113111141 Industrial Requirements for Thermodynamic and Transport PropertiesKontogeorgisG. Kontogeorgis, G. Ind. Eng. Chem. Res.20216049875013 The complexity of electrolyte systems is due to the strong interactions between ions, the hydration forces that take place during salt dissociation, and the physical forces at high concentrations of solute. Consequently, the existing thermodynamic electrolyte models show some limitations and are far from being completely optimized for industrial simulations. Thermodynamics based on electrolyte mixtures and mixed solvents requires further development and research [PolingB. E. Poling, B. E. The Properties of Gases and LiquidsMcGraw-Hill Education2001The EleTher Joint Industrial Project (JIP) aims at promoting research in this field. A practical workflow is under development where the first stage consists in analyzing the data. The present work is part of this larger scope and presents a strategy to analyze the internal and external consistency of experimental data for electrolyte mixtures. The focus is on alkali halide salts in water. Internal consistency allows testing the quality of data by confronting them to each other and using the thermodynamic relationships between these data. For that purpose, the data are confronted with a model that was initially optimized and the deviations are analyzed. For this purpose, the electrolyte non-random two-liquid (eNRTL) thermodynamic model was selected. Some deviations are attributed to the model inadequacy (high temperature or high molalities). Others are to be attributed to data inconsistencies. On the other hand, the objective of external consistency is to evaluate the consistency between different systems of the same family. The Bromley model is used for this purpose, as it contains a single adjustable parameter. Investigating the trend of this parameter with type of compound or with temperature may provide valuable information regarding the underlying physics, in addition to identifying outliers.

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Section: External Consistency Analysismentioning

confidence: 97%

Data Analysis for Electrolyte Systems: A Method Illustrated on Alkali Halides in Water

et al. 2021

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“…In SAFT, the Helmholtz free energy of the fluid is expressed as a sum of contributions, each arising from different features of the underlying molecular model. This makes the approach highly adaptable; the inclusion of extra contributions have allowed for the provision of an EoS for fluids of polar molecules, − and of electrolyte solutions. − More recently, this adaptability has allowed for the development of group-contribution (GC) versions of SAFT. − …”

Section: Introductionmentioning

confidence: 99%

Expanding the Applications of the SAFT-γ Mie Group-Contribution Equation of State: Prediction of Thermodynamic Properties and Phase Behavior of Mixtures

et al. 2020

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We present the latest developments in thermodynamic modeling using the SAFT-γ Mie group-contribution equation of state. The group database is updated, featuring now 58 groups; this expanded database incorporates new parameters for interactions between both like and unlike groups. This provides the capability to treat mixtures including alcohols, ethers, ketones, carboxylic acids, and acetates, amines, aromatic and cyclic compounds, electrolytes, inorganic acids, and some common solvents, such as water and acetone. A discussion is provided relating to the assignment of the groups, including some secondary groups that are introduced for multifunctional molecules to capture the influence of molecular polarization effects on the thermodynamic properties. Performance of the SAFT-γ Mie approach is illustrated for a wide variety of systems, highlighting its use in describing solid−liquid as well as vapor−liquid and liquid−liquid equilibria.

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“…An extended UNIQUAC model was reported for the aqueous Na + ‐M 2+ ‐Cl − ‐SO 4 2− (M 2+ = Ca 2+ , Sr 2+ , Ba 2+ ) system at temperatures of 253–573 K with focus on salt solubility for the subsystems . Hingerl et al later revised the solubility model by introducing additional adjustable parameters to model the aqueous Na + ‐K + ‐Ca 2+ ‐Mg 2+ ‐H + ‐Cl − ‐SO 4 2− system at temperatures of 298–573 K. Recently, several equation‐of‐state models have been developed for aqueous electrolyte systems, that is, e‐CPA and e‐SAFT . However, these models have not been applied systematically for the aqueous hexary system.…”

Section: Introductionmentioning

confidence: 99%

A comprehensive thermodynamic model for high salinity produced waters

Tanveer

Chen

2019

AIChE Journal

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Reuse of produced waters in oil and gas production is a major concern due to high treatment cost and regulations on disposal in the environment. To support development of separation techniques and process innovations, we report a comprehensive thermodynamic model for the aqueous hexary system of Na + , K + , Mg 2+ , Ca 2+ , Cl − , and SO 4 2− , the major ionic species present in high salinity produced waters. Based on the electrolyte NRTL theory, the model accurately calculates thermodynamic and phase equilibrium properties with two binary interaction parameters per waterelectrolyte pair and electrolyte-electrolyte pair sharing a common ion. This article presents the methodology to identify the binary interaction parameters from literature data and the model results for wide varieties of thermodynamic and phase equilibrium properties including salt solubility for selected binary, ternary, quaternary, and quinary subsystems. The model is validated with the electrolyte concentrations up to salt saturation and temperatures from 273 to 473 K.

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A thermodynamic model for strong aqueous electrolytes based on the eSAFT-VR Mie equation of state

Cited by 55 publications

References 77 publications

Data Analysis for Electrolyte Systems: A Method Illustrated on Alkali Halides in Water

Data Analysis for Electrolyte Systems: A Method Illustrated on Alkali Halides in Water

Expanding the Applications of the SAFT-γ Mie Group-Contribution Equation of State: Prediction of Thermodynamic Properties and Phase Behavior of Mixtures

A comprehensive thermodynamic model for high salinity produced waters

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