Optimization of binary thermodynamic and phase diagram data

Bale, C. W.; Pelton, Arthur D.

doi:10.1007/bf02654054

Cited by 6 publications

(6 citation statements)

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“…The strategy we have adopted for combining VLE and auxiliary data for a binary system has been described earlier (Talley et al, 1987). In summary, the VLE data are reduced to partial excess Gibbs energies by standard methods, and simultaneous least squares regression analysis (Bale and Pelton, 1983) is performed on all VLE and auxiliary thermodynamic data. By this means one single set of a;, bj and ck coefficients is obtained for Equation (I) or (2) which best represents all the experimental data.…”

Section: Simultaneous Optimization Of Phase Equilibrium and Thermodynmentioning

confidence: 99%

“…The basis of the optimization procedure is least-squares regression analysis (Bale and Pelton, 1983). Equation (1) may be written in the generalized form:…”

Section: Simultaneous Optimization Of Phase Equilibrium and Thermodynmentioning

confidence: 99%

“…and solid phases involved. The principles of the calculation, based on the thermodynamic origin of phase diagrams, are well known (Pelton, 1983). Complete details of the calculation method appear elsewhere (Thompson et al, 1985), and an outline is given in the Appendix.…”

Section: Bmentioning

confidence: 99%

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Coupled optimization and evaluation of phase equilibria and thermodynamic properties of the benzene‐cyclohexane system

Sangster¹,

Talley²,

Bale³

et al. 1988

Can J Chem Eng

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An extensive review of reported vapour-liquid equilibrium, solid-liquid equilibrium, excess enthalpy, excess heat capacity and other phase equilibrium and thermodynamic data for the system benzene-cyclohexane is presented. Selected phase equilibrium and thermodynamic data have been simultaneously optimized and fitted to a single polynomial series expression in composition and temperature for the excess Gibbs energy of the liquid. This expression has been used to evaluate all the diverse types of data known for this system. This single expression gives a self-consistent description of all known data in the very wide temperature interval 232-500 K. On a fait I'examen dCtaillt des donnCes expkrimentales des Cquilibres liquide-vapeur et solide-liquide, de I'enthalpie d'excts, de la capacitC calorifique d'excts, ainsi que d'autres donntes thermodynamiques et d'autres kquilibres de phases du systtme benztne-cyclohexane. Pour decrire analytiquement I'enthalpie libre de Gibbs d'excts du liquide, certaines donnees (Cquilibre de phases et thermochimiques simultankment) ont ttC optimistes et IissCes. La simple expression obtenue est d'une sCrie polynomiale de la composition. Cette simple expression a CtC utilisCe pour Cvaluer toutes les donnCes connues de ce systtme, et elle les dCcrits d'une maniere cohtrente, dans la gamme de temp6rature 232-500 K.

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Section: Simultaneous Optimization Of Phase Equilibrium and Thermodynmentioning

confidence: 99%

“…The basis of the optimization procedure is least-squares regression analysis (Bale and Pelton, 1983). Equation (1) may be written in the generalized form:…”

Section: Simultaneous Optimization Of Phase Equilibrium and Thermodynmentioning

confidence: 99%

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Coupled optimization and evaluation of phase equilibria and thermodynamic properties of the benzene‐cyclohexane system

Sangster¹,

Talley²,

Bale³

et al. 1988

Can J Chem Eng

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“…Equations [lo], [ll], [12] have been shown (4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14) to give good approximations for a large number of ternary salt systems.…”

Section: Cis Equatioizmentioning

confidence: 99%

Calculation of phase diagrams and thermodynamic properties of 14 additive and reciprocal ternary systems containing Li₂CO₃, Na₂CO₃, K₂CO₃, Li₂SO₄, Na₂SO₄, K₂SO₄, LiOH, NaOH, and KOH

Pelton¹,

Bale²,

Lin³

1984

Can. J. Chem.

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, 457 (1984). Phase diagrams and thermodynamic properties of five additive molten salt ternary systems and nine reciprocal molten salt ternary systems containing the ions Li', Na', K'/CO;-, SO:-, OH-are calculated from the thermodynamic properties of their binary subsystems which were obtained previously by a critical assessment of the thermodynamic data and the phase diagrams in these binary systems. Thermodynamic properties of ternary liquid phases are estimated from the binary properties by means of the Conformal Ionic Solution Theory. The ternary phase diagrams are then calculated from these thermodynamic properties by means of computer programs designed for the purpose. It is found that a ternary phase diagram can generally be calculated in this way with a maximum error about twice that of the maximum error in the binary phase diagrams upon which the calculations are based. If, in addition, some reliable ternary phase diagram measurements are available, these can b e used to obtain small ternary correction terms. In this way, ternary phase diagram measurements can be smoothed and the isotherms drawn in a thermodynamically correct way. The thermodynamic approach permits experimental data to be critically assessed in the light of thermodynamic principles and accepted solution models. A critical assessment of error limits on all the calculated ternary diagrams is made, and suggestions as to which composition regions merit further experimental study are given.A. D. PELTON, C. W. BALE et P. L. LIN. Can. J. Chem. 62, 457 (1984) On a calculC les diagrammes de phase et les propriCtCs thermodynamiques de 5 systkmes ternaires additifs de sels fondus et de 9 systkmes ternaires rkciproques de sels fondus contenant des ions Li', Na', K'/co:-, SO:-, OH-; ces calculs ont Ct C effectuks a partir des propriCtCs thermodynamiques de leurs sous-systkmes binaires que l'on a obtenues antkrieurement par un Cvaluation critlque des donnCes thermodynamiques et des diagrammes de phase de ces systkmes binaires. On a CvaluC les propriCtCs thermodynamiques des phases liquides ternaires en faisant appel a la thCorie des solutions ioniques conformales. On calcule alors les dlagrammes de phases ternaires i partir de ces propriCtCs thermodynamiques au moyen de programmes d'ordinateurs rCalisCs dans ce but. On a trouvC qu'un diagramme de phase ternaire peut gCnCralement &re calculC de cette f a~o n avec une erreur maximale qui n'est que le double de l'erreur maximale obtenue avec les diagrammes de phases binaires sur lesquels reposent ces calculs. De plus, si on dispose de mesures fiables pour les diagrammes de phases ternaires, on peut alors utiliser ces mesures pour dCduire des petits termes de correction ternaires. De cette f a~o n , on peut raffiner les mesures de diagrammes de phases ternaires et tracer les isothermes d'une manikre qui est thermodynamlquement correcte. L'approche thermodynamique permet dlCvaluer les donnCes expCrimentales d'une f a~o n critique a la lumikre de principes thermodynamiques et de modkles acceptables pour ...

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“…92 Examples of application to the PbCIz-KCl and LiCI-FeCIz systems were given. Block-Bolten and Sadoway93 presented an analysis of the concentration and temperature dependencies of oxygen pressure in metalmetal oxide systems.…”

Section: Other Systemsmentioning

confidence: 99%

Developments in Physical Chemistry and Basic Principles of Extractive and Process Metallurgy in 1983

Sohn¹

1984

JOM

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Optimization of binary thermodynamic and phase diagram data

Cited by 6 publications

References 10 publications

Coupled optimization and evaluation of phase equilibria and thermodynamic properties of the benzene‐cyclohexane system

Coupled optimization and evaluation of phase equilibria and thermodynamic properties of the benzene‐cyclohexane system

Calculation of phase diagrams and thermodynamic properties of 14 additive and reciprocal ternary systems containing Li₂CO₃, Na₂CO₃, K₂CO₃, Li₂SO₄, Na₂SO₄, K₂SO₄, LiOH, NaOH, and KOH

Developments in Physical Chemistry and Basic Principles of Extractive and Process Metallurgy in 1983

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Optimization of binary thermodynamic and phase diagram data

Cited by 6 publications

References 10 publications

Coupled optimization and evaluation of phase equilibria and thermodynamic properties of the benzene‐cyclohexane system

Coupled optimization and evaluation of phase equilibria and thermodynamic properties of the benzene‐cyclohexane system

Calculation of phase diagrams and thermodynamic properties of 14 additive and reciprocal ternary systems containing Li2CO3, Na2CO3, K2CO3, Li2SO4, Na2SO4, K2SO4, LiOH, NaOH, and KOH

Developments in Physical Chemistry and Basic Principles of Extractive and Process Metallurgy in 1983

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Calculation of phase diagrams and thermodynamic properties of 14 additive and reciprocal ternary systems containing Li₂CO₃, Na₂CO₃, K₂CO₃, Li₂SO₄, Na₂SO₄, K₂SO₄, LiOH, NaOH, and KOH