Vapour-liquid equilibrium for mixed-solvent - strong electrolytes mixtures with EoS/GE models

Young, André F.; Ahón, Víctor Rolando Ruiz; Pessoa, Fernando

doi:10.1016/j.jct.2020.106339

Cited by 2 publications

(2 citation statements)

References 61 publications

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“…Recently, a PR-UNIQUAC model with/without DH has been proposed by Young et al 67 and 57 water and mixed solvent VLE systems were considered. The results were acceptable and almost no effect was seen in having the DH term in the model when UNIQUAC parameters were readjusted.…”

Section: Eos-g E Modelsmentioning

confidence: 99%

Mixed Solvent Electrolyte Solutions: A Review and Calculations with the eSAFT-VR Mie Equation of State

Novak,

Kontogeorgis,

Castier

et al. 2023

Ind. Eng. Chem. Res.

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In this work, mixed-solvent mean ionic activity coefficients (MIAC), vapor–liquid equilibrium (VLE), and liquid–liquid equilibrium (LLE) of electrolyte solutions have been addressed. An extended literature review of existing electrolyte activity coefficient models (eGE) and electrolyte equations of state (eEoS) for modeling mixed solvent electrolyte systems is first presented, focusing on the details of the models in terms of physical and electrolyte terms, relative static permittivity, and parameterization. The analysis of this literature reveals that the property predictions can be ranked, from the easiest to the most difficult, in the following order: VLE, MIAC, and LLE. We have then used our previously developed eSAFT-VR Mie model to predict MIAC, VLE, and LLE in mixed solvents without fitting any new adjustable parameters. The model was parameterized on MIAC of aqueous electrolyte solutions and successfully extended to nonaqueous, single solvent electrolyte solutions without any new adjustable parameters by using a salt-dependent expression for the relative static permittivity. Our approach yields excellent results for MIAC and VLE of mixed solvent electrolyte solutions, while being fully predictive. LLE is significantly more challenging, and an accurate model for the salt-free solution is crucial for accurate calculations. When the compositions of the two phases in the binary salt-free system are accurately captured, then the electrolyte extension of our model shows a lot of potential and is currently among the best eEoS for LLE prediction in the literature.

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Section: Eos-g E Modelsmentioning

confidence: 99%

Mixed Solvent Electrolyte Solutions: A Review and Calculations with the eSAFT-VR Mie Equation of State

Novak,

Kontogeorgis,

Castier

et al. 2023

Ind. Eng. Chem. Res.

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“…The search for solvents with improved properties in comparison to the benchmark aqueous monoethanolamine (MEA) solvent has been the subject of many experimental and theoretical studies. − In a conventional study, each new potential solvent requires new experimental data; equilibrium solution compositions and/or the partial pressure of CO 2 vapor in contact with it, P CO 2 , are measured at several temperatures and solvent compositions, and the data are then fitted to a thermodynamic model based on a Henry’s law solute chemical potential model to extract reaction pK values and the species activity coefficient parameters. Such models typically contain many adjustable parameters . The resulting model can then be used at other temperatures and solvent compositions to calculate solution compositions and P CO 2 as a function of the CO 2 loading of the solution.…”

Section: Introductionmentioning

confidence: 99%

Ideal-Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon-Capture Applications

Hatefi

Smith

2021

J. Chem. Eng. Data

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Ideal-gas thermochemical properties (enthalpy, entropy, Gibbs energy, and heat capacity, C p) of 49 alkanolamines potentially suitable for CO 2 capture applications and their carbamate and protonated forms were calculated using two high-order electronic structure methods, G4 and G3B3 (or G3//B3LYP). We also calculate for comparison results from the commonly used B3LYP/aug-cc-pVTZ method. This data is useful for the construction of molecular-based thermodynamic models of CO 2 capture processes involving these species. The C p data for each species over the temperature range 200 K-1500 K is presented as functions of temperature in the form of NASA seventerm polynomial expressions, permitting the set of thermochemical properties to be calculated over this temperature range. The accuracy of the G3B3 and G4 results is estimated to be 1 kcal•mol−1, and the B3LYP/aug-cc-pVTZ results are of inferior quality.

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Vapour-liquid equilibrium for mixed-solvent - strong electrolytes mixtures with EoS/GE models

Cited by 2 publications

References 61 publications

Mixed Solvent Electrolyte Solutions: A Review and Calculations with the eSAFT-VR Mie Equation of State

Mixed Solvent Electrolyte Solutions: A Review and Calculations with the eSAFT-VR Mie Equation of State

Ideal-Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon-Capture Applications

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