A Benchmark Database for Mixed-Solvent Electrolyte Solutions: Consistency Analysis Using E-NRTL

Yang, Fufang; Ngo, Tri Dat; Kontogeorgis, Georgios M.; Hemptinne, Jean-Charles de

doi:10.1021/acs.iecr.2c00059

Cited by 17 publications

(20 citation statements)

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“…253 In the context of industrial simulations, the most widely used models are the Pitzer molality-based model 252 and electrolyte NRTL model of Chen and coworkers, 75 extended UNIQUAC model of Thomsen et al 254 and MSE model of Wang et al 81 In the special issue, Wang et al 111 reviewed the use of electrolyte thermodynamics (as exemplified by the Pitzer and electrolyte NRTL models) within the Aspen-Plus process simulation environment. In another companion article, Yang et al 68 Recent progress in activity coefficient models includes the explicit treatment of association and solvation based on the Wertheim theory, 46,255 This approach extends the previously used solvation concepts 256 using the activity coefficient version of Wertheim theory that has shown promise for a variety of associating non-electrolyte systems. 47 Original studies in this area were carried out by Bansal 257 using molecular dynamics simulations.…”

Section: Modeling and Estimation Of Mixture Phase Equilibriummentioning

confidence: 99%

“…63 Articles by Lira et al, 46 Lira et al, 48 Fouad et al, 64 and Elliott 65 describe recent developments regarding Wertheim association theory. These are followed by articles on multisolvent electrolytes phase equilibrium by Wang et al, 111 Djamali, 67 and Yang et al, 68 physical property models for adsorption and nanopore, 69,70 molecular simulations for bioseparations, 66 mesoscale modeling of micellization and adsorption of surfactants, 71 use of micelle formation for bioseparations, 72 and non-electrolyte product properties. 73…”

Section: Introductionmentioning

confidence: 99%

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Current Practices and Continuing Needs in Thermophysical Properties for the Chemical Industry

Gupta

Elliott

Anderko

et al. 2023

Ind. Eng. Chem. Res.

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The status of thermophysical property needs of the chemical industry is reviewed and updated relative to similar observations from 20 years ago. The paper is informed by a series of symposia held over several years in conjunction with the American Institute of Chemical Engineers (AIChE) national meetings. Experiences of the authors are also incorporated, including a discussion of the state of the art in this area, as well as references to several of the articles included in a recent special issue of Ind. Eng. Chem. Res. (2022, volume 61, issue 42) devoted to the subject. In general, the trend is toward more rigorous molecular methods but ingrained empirical methods tend to hold on for extended times by adding increasingly sophisticated multiparameter correlations. There is also a tendency for research in newer methods to end prematurely with anecdotal proofs of principle, undermining their ability to supersede tried and true methods. Significant gaps exist in experimental data, for the development of estimation methods and validation of models besides a general need for technical knowledge development. Although progress is clear, some of the goals articulated 20 years ago remain to be achieved, even as new needs are identified in estimation. modeling, and measurements. One possible solution, to close experimental data gaps and to provide a continuous stream of trained personnel, is to establish multidisciplinary research centers of excellence in this important methodology.

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Section: Modeling and Estimation Of Mixture Phase Equilibriummentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Current Practices and Continuing Needs in Thermophysical Properties for the Chemical Industry

Gupta

Elliott

Anderko

et al. 2023

Ind. Eng. Chem. Res.

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show abstract

“…of thermodynamic properties of mixtures involving electrolytes. His recent works , presented reference databases of thermodynamics properties of aqueous and mixed-solvent electrolyte solutions. Fufang obtained his bachelor degree in the Tsien Hsue-shen class in mechanics from Tsinghua University in 2014.…”

Section: Fufang Yangmentioning

confidence: 99%

Journal of Chemical & Engineering Data: Introducing the Inaugural Early Career Board (ECB)

Siepmann¹,

Rasmussen²,

Swanepoel³

et al. 2023

J. Chem. Eng. Data

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“…For the analysis of the Born term, the reader is referred to the studies by Simonin. 35 Finally, Yang et al 45 have included the compositional derivatives of the RSP, creating their consistent eNRTL model. This model was benchmarked against a detailed database of mixed solvents MIAC and VLE the authors have proposed, and the results were very accurate.…”

Section: Work Also Emphasized Mixed Solvents (Vle In Xy Plots)mentioning

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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A Benchmark Database for Mixed-Solvent Electrolyte Solutions: Consistency Analysis Using E-NRTL

Cited by 17 publications

References 100 publications

Current Practices and Continuing Needs in Thermophysical Properties for the Chemical Industry

Current Practices and Continuing Needs in Thermophysical Properties for the Chemical Industry

Journal of Chemical & Engineering Data: Introducing the Inaugural Early Career Board (ECB)

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

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