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Evaluation of the adequacy of phase equilibria modeling based on various sets of experimental data

https://doi.org/10.32362/2410-6593-2021-16-6-457-464

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Abstract

Objectives. The purpose of the paper is to compare the adequacy of mathematical models of vapor–liquid equilibrium (VLE) and their ability to reproduce the phase behavior of the ternary system benzene–cyclohexane–chlorobenzene using different experimental data sets to evaluate binary interaction parameters.

Methods. The research methodologies were mathematical modeling of VLE in the Aspen Plus V.10.0 software package using activity coefficient models (Non-Random Two-Liquid (NRTL), Wilson) and the Universal quasichemical Functional-group Activity Coefficients (UNIFAC) group model, which allows for independent information. For the benzene–cyclohexane–chlorobenzene ternary system, the use of the NRTL equation is warranted because it provides a better description of the VLE experimental data.

Results. The diagram construction of the constant volatility of cyclohexane relative to benzene lines revealed three topological structures. Only one of them can be considered reliable because it corresponds to the experimental data and coincides with the UNIFAC model diagram constructed based on independent UNIFAC model data. The results indicate that to study systems containing components with similar properties, it is necessary to improve the description quality of the available data sets (the relative error should not exceed 1.5%).

Conclusions. The reproduction of the thermodynamic features of various manifolds in the composition simplex obtained by processing direct VLE data can be used to supplement the adequacy of the model. For the cyclohexane–benzene–chlorobenzene system, the best NRTL equation parameters are those regressed from the extensive experimental VLE data available in the literature for the ternary system as a whole.

About the Authors

A. V. Frolkova
MIREA – Russian Technological University, M.V. Lomonosov Institute of Fine Chemical Technologies
Russian Federation

Anastasiya V. Frolkova - Cand. Sci. (Eng.), Associate Professor, Department of Chemistry and Technology of Basic Organic Synthesis.

86, Vernadskogo pr., Moscow, 119571, Scopus Author ID 12782832700, ResearcherID N-4517-2014


Competing Interests:

The authors declare that there is no conflict of interest



V. G. Fertikova
MIREA – Russian Technological University, M.V. Lomonosov Institute of Fine Chemical Technologies
Russian Federation

Veronica G. Fertikova - Student, Department of Chemistry and Technology of Basic Organic Synthesis.

86, Vernadskogo pr., Moscow, 119571


Competing Interests:

The authors declare that there is no conflict of interest



E. V. Rytova
MIREA – Russian Technological University, M.V. Lomonosov Institute of Fine Chemical Technologies
Russian Federation

Elena V. Rytova - Cand. Sci. (Eng.), Head of the Laboratory, Department of Chemistry and Technology of Basic Organic Synthesis.

86, Vernadskogo pr., Moscow, 119571


Competing Interests:

The authors declare that there is no conflict of interest



A. K. Frolkova
MIREA – Russian Technological University, M.V. Lomonosov Institute of Fine Chemical Technologies
Russian Federation

Alla K. Frolkova - Dr. Sci. (Eng.), Professor, Head of the Department of Chemistry and Technology of Basic Organic Synthesis.

86, Vernadskogo pr., Moscow, 119571, Scopus Author ID 35617659200, ResearcherID G-7001-2018


Competing Interests:

The authors declare that there is no conflict of interest



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Supplementary files

1. Diagram of the relative volatility isolines of a cyclohexane (CH)–benzene (B) pair
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Type Исследовательские инструменты
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Indexing metadata
  • The results of the description of benzene–cyclohexane–chlorobenzene system ED from different sets were compared using NRTL, Wilson, and UNIFAC models.
  • Based on the analysis of the topological structure of the relative volatility diagram, it is shown that in the study of systems containing components with similar properties, it is necessary to improve the description quality of the available data sets.
  • The examination of the reproduction of thermodynamic features of the various manifolds course in the composition simplex is recommended to assess the adequacy of the model. This should be obtained by processing the direct VLE data.

Review

For citations:


Frolkova A.V., Fertikova V.G., Rytova E.V., Frolkova A.K. Evaluation of the adequacy of phase equilibria modeling based on various sets of experimental data. Fine Chemical Technologies. 2021;16(6):457-464. https://doi.org/10.32362/2410-6593-2021-16-6-457-464

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