Aqueous phase diagrams containing t-aconitic acid+(1-pentanol or +isobutyl acetate or +methyl isobutyl ketone) at 303.15 K

Barnes, Norma; Doz, Mónica Gramajo de; Sólimo, Horacio N.

doi:10.1016/s0378-3812(99)00334-9

Cited by 16 publications

(10 citation statements)

References 13 publications

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“…The values of r i and q i used in this work are shown in Table 5. 21 To regress the parameters of two activity coefficient models, the objective function (OF), which was used by some researchers, 22,23 is given as follows:…”

Section: Resultsmentioning

confidence: 99%

Measurement and Correlation of Phase Equilibria for Isobutyl Acetate + {Ethanol or Methanol} + Water at 303.15 and 323.15 K

Chen

Gao

et al. 2017

J. Chem. Eng. Data

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The phase equilibrium data for the ternary systems isobutyl acetate + {ethanol or methanol} + water were determined at temperatures of 303.15 and 323.15 K, and pressure of 101.3 kPa. Both Hand and Bachman methods were used to evaluate the validity of the experimental data in the present work. In addition, the nonrandom two-liquid (NRTL) and universal quasichemical (UNIQUAC) models were applied to fit the experimental tie-line data, and the binary interaction parameters of the thermodynamic models were fitted. The root-mean-square devation values obtained for the NRTL and UNIQUAC activity coefficient models are less than 0.0081, which indicates that the correlated results agree with the experimental data. Moreover, the distribution coefficients and selectivities were determined and discussed.

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Section: Resultsmentioning

confidence: 99%

Measurement and Correlation of Phase Equilibria for Isobutyl Acetate + {Ethanol or Methanol} + Water at 303.15 and 323.15 K

Chen

Gao

et al. 2017

J. Chem. Eng. Data

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“…-Type 4 systems, including inorganic salts, are frequently used for favouring the unequal distribution of the solute between the two liquid phases in equilibrium [30][31][32][33][34].…”

Section: Condensed Phase Equilibrium Regression Backgroundmentioning

confidence: 99%

“…Sometimes only LLE data are determined and correlated or, when the complete diagram is experimentally obtained, only the LLE data are regressed (e.g. only the LLE region of system Water + Aconitic Acid + 1-Pentanol at 303.15K is correlated with UNIQUAC, although the complete diagram is determined [32]). …”

Section: Condensed Phase Equilibrium Regression Backgroundmentioning

confidence: 99%

“…However, regressions for only one of the regions of a complex system (e.g. type 3 or 4) are frequently found in the literature [29,32]. Consequently, the obtained parameters, which do not describe all the equilibrium regions existing in the system, can lead to serious problems when they are used in chemical process simulation packages.…”

Section: Condensed Phase Equilibrium Regression Backgroundmentioning

confidence: 99%

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GE Models and Algorithms for Condensed Phase Equilibrium Data Regression in Ternary Systems: Limitations and Proposals

Gomis¹

2011

TOTHERJ

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Phase equilibrium data regression is an unavoidable task necessary to obtain the appropriate values for any model to be used in separation equipment design for chemical process simulation and optimization. The accuracy of this process depends on different factors such as the experimental data quality, the selected model and the calculation algorithm. The present paper summarizes the results and conclusions achieved in our research on the capabilities and limitations of the existing G E models and about strategies that can be included in the correlation algorithms to improve the convergence and avoid inconsistencies. The NRTL model has been selected as a representative local composition model. New capabilities of this model, but also several relevant limitations, have been identified and some examples of the application of a modified NRTL equation have been discussed. Furthermore, a regression algorithm has been developed that allows for the advisable simultaneous regression of all the condensed phase equilibrium regions that are present in ternary systems at constant T and P. It includes specific strategies designed to avoid some of the pitfalls frequently found in commercial regression tools for phase equilibrium calculations. Most of the proposed strategies are based on the geometrical interpretation of the lowest common tangent plane equilibrium criterion, which allows an unambiguous comprehension of the behavior of the mixtures. The paper aims to show all the work as a whole in order to reveal the necessary efforts that must be devoted to overcome the difficulties that still exist in the phase equilibrium data regression problem.

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“…The possibility of determining the number of existing phases for certain conditions with a unique set of parameters would be interesting to avoid serious problems in many industrial processes such as distillation or pumping [1]. Despite the fact that simultaneous correlation of all the existing equilibrium regions is very advantageous for design calculations, correlation parameter sets are frequently found in literature that do not describe all the existing regions [2][3][4][5][6][7], or that describe more immiscibility regions than actually exist (i.e. p. 71 and 436 in DECHEMA Chemistry Data Series [8]).…”

Section: Introductionmentioning

confidence: 99%

Methods for improving models for condensed phase equilibrium calculations

Marcilla

Olaya

Serrano

et al. 2010

Fluid Phase Equilibria

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a b s t r a c tLocal composition models like UNIQUAC, NRTL and the UNIFAC group contribution method are used the world over in the synthesis and design of separation processes, as well as for a large number of other applications of industrial interest. They can qualitatively describe the equilibrium behaviour of systems of different complexities but, sometimes, not with the precision required for the design of separation equipment. Regrettably, this precision is not even achieved for the LLE of many conventional type 1 and some type 2 ternary systems. High deviations in correlation results are not rare, thus showing that more capable and flexible models are needed. The analysis of the topology of the Gibbs energy of mixing function, and therefore the knowledge of the geometrical conditions that this function has to fulfil, is a valuable tool that has allowed avoiding inconsistencies in the use of the existing methods, to ascertain their capabilities and limitations to reproduce complex systems and additionally to suggest new models that improve the flexibility and accuracy needed. In this work, a simple equation based on the NRTL model, that takes into account such topological conditions, is proposed and its capabilities are tested with selected systems.

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Aqueous phase diagrams containing t-aconitic acid+(1-pentanol or +isobutyl acetate or +methyl isobutyl ketone) at 303.15 K

Cited by 16 publications

References 13 publications

Measurement and Correlation of Phase Equilibria for Isobutyl Acetate + {Ethanol or Methanol} + Water at 303.15 and 323.15 K

Measurement and Correlation of Phase Equilibria for Isobutyl Acetate + {Ethanol or Methanol} + Water at 303.15 and 323.15 K

GE Models and Algorithms for Condensed Phase Equilibrium Data Regression in Ternary Systems: Limitations and Proposals

Methods for improving models for condensed phase equilibrium calculations

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