Segment‐based excess Gibbs energy model for aqueous organic electrolytes

Chen, Chau‐Chyun; Bokis, Costas P.; Mathias, Paul M.

doi:10.1002/aic.690471122

Cited by 46 publications

(54 citation statements)

References 18 publications

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“…In this article, it is demonstrated by numerous examples that the eNRTL-model of Chen and co-workers [15,[20][21][22][23] has been implemented successfully in a Java programme. The eNRTL model implementation in turn was incorporated in a previously developed in-house programme enabling to perform, among other features, predictive calculations on w H-L -Gphase boundaries of systems involving gas hydrates.…”

Section: Resultsmentioning

confidence: 99%

“…Besides, numerous semi-empirical excess Gibbs energy models have been proposed [15], as e.g. the model of Bromley [16], the ion-interaction model of Pitzer [17,18], the model of Cruz and Renon [19], the eNRTL-model of Chen et al [15,[20][21][22][23], the LIQUAC-model of Li et al [24] and the MSA-model of Papaiconomou et al [25].…”

Section: Introductionformelabschnittmentioning

confidence: 99%

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Modelling of gas clathrate hydrate equilibria using the electrolyte non-random two-liquid (eNRTL) model

Kwaterski

Herri²

2014

Fluid Phase Equilibria

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Calculations on solid (S)-liquid ( w L )-gas (G)-phase equilibria of selected ternary {water + salt + gas} and quaternary {water + salt 1 + salt 2 + gas} systems (salt = NaCl, KCl, CaCl 2 ; gas = CH 4 , CO 2 ) comprising a gas clathrate hydrate phase (S ≡ H) have been performed. The thermodynamic description of the liquid phase non-idealities observed in these systems has been provided by means of the semi-empirical electrolyte NRTL (eNRTL) excess Gibbs energy model. Multicomponent expressions for individual as well as mean ionic activity coefficients as defined by both, a previous and the most recent version of the eNRTL model, have been implemented in a computer programme written in the Java programming language. Basic model parameters are provided by means of a data bank set up in the xml file format. The correctness of the programme implementation of the eNRTL expressions has been verified by comparing the results of selected example calculations with corresponding results given in the original literature sources. The programme code of the model implementation has been incorporated into a previously developed in-house programme enabling to perform equilibrium calculations on non-electrolyte aqueous systems involving gas hydrate phases. In the H-L w -G calculations, fugacities in the gas phase were calculated by means of the SoaveRedlich-Kwong (SRK) equation of state (EOS), whereas a Henry's law approach in combination with the eNRTL model has been applied to characterise the liquid phase. The van der Waals and Platteeuw model has been used to describe the gas clathrate hydrate phase. A satisfying predictive description of the experimental p-T-H-L w -G phase equilibrium data is achieved with average absolute relative deviations (AARD) between experimental and calculated pressures ranging from 1 % to 15 %.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionformelabschnittmentioning

confidence: 99%

Modelling of gas clathrate hydrate equilibria using the electrolyte non-random two-liquid (eNRTL) model

Kwaterski

Herri²

2014

Fluid Phase Equilibria

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“…The former are typically based on extensions of the Debye-Hückel equation, the local composition concept, or statistical thermodynamics. As some examples of first group of models should be mentioned the Pitzer model (Pitzer & Mayorga, 1973) and its modifications -Pitzer-Simonson (Pitzer & Simonson, 1986) and Pitzer-Simonson-Clegg (Clegg & Pitzer, 1992); eNRTL (Chen et al, 1982;Mock et al, 1986) and its variants developed by scientists at Delft University of Technology (van Bochove et al, 2000) or Wu with co-workers (Wu et al, 1996) and Chen et al (Chen et al, 2001;Chen & Song, 2004); eUNIQUAC (Sander et al, 1986;Macedo et al, 1990;Kikic et al 1991;Achard et al , 1994). The alternative chemically based models assume that ions undergo solvation reactions.…”

Section: Thermodynamic Models For Mixed Solvent-electrolyte Systemsmentioning

confidence: 99%

Electromotive Force Measurements and Thermodynamic Modelling of Sodium Chloride in Aqueous-Alcohol Solvents

Uspenskaya¹,

Konstantinova²,

Veryaeva³

et al. 2011

Electromotive Force and Measurement in Several Systems

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“…Figures 1 and 2 show the ability of the eNRTL model to represent aqueous organic electrolytes and mixedsolvent electrolytes, respectively. Chen et al, 2001). Chen & Song, 2004).…”

Section: Achievements In Modeling Electrolyte Systemsmentioning

confidence: 99%

“…Of particular significance is the continuing development of the electrolyte NRTL (eNRTL) model, a semi-empirical Gibbs energy expression that has been developed and proven for aqueous strong and weak electrolytes (Chen et al, 1982) and ionic liquids (Belveze et al, 2004). Recently the model has been extended for aqueous organic electrolytes (Chen et al, 2001) and generalized for mixed-solvent electrolytes (Chen and Song, 2004), including electrolytes in non-aqueous solvents. The eNRTL model has evolved into a comprehensive thermodynamically consistent framework for modeling virtually all types of electrolyte systems encountered in industry today.…”

Section: Achievements In Modeling Electrolyte Systemsmentioning

confidence: 99%

Industrial perspective

Beach¹

Solidification and Casting

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The use of advanced modeling and simulation tools for both design and operations has long since become routine in industry, and their development has been well documented at previous FOCAPD meetings. Nevertheless many long-existent needs and new requirements are not met, and both the enabling technologies and application of these tools continues to evolve. This paper provides an industrial perspective on the current state of modeling and simulation technology, with an emphasis on recent developments, emerging technologies, and new industrial applications that promise to have a significant impact on industrial practice and economic effectiveness, as well as gaps requiring further research. Three main subject areas are covered. The first is physical property modeling, the technology for representing the properties and phase behavior of material. The second is systems and architectures for modeling and simulation. The third is design environments that enable effective use of models.

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Segment‐based excess Gibbs energy model for aqueous organic electrolytes

Cited by 46 publications

References 18 publications

Modelling of gas clathrate hydrate equilibria using the electrolyte non-random two-liquid (eNRTL) model

Modelling of gas clathrate hydrate equilibria using the electrolyte non-random two-liquid (eNRTL) model

Electromotive Force Measurements and Thermodynamic Modelling of Sodium Chloride in Aqueous-Alcohol Solvents

Industrial perspective

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