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Objectives: сomparison of extractive agents for the separation of ternary azeotropic mixtures using the Gibbs excess energy diagrams on the example of methanol – tetrahydrofuran – acetonitrile mixtures; prediction of extractive distillation results.
Methods. Computational experiment for calculating phase equilibria and the distillation process using the Non Random Two Liquid (NRTL) model; construction and visualization of data arrays for excess Gibbs energy for four-component systems using the marching cubes algorithm, implemented in the Python programming language have been developed.
Results. A computational experiment was conducted on simulation of vapor–liquid equilibria in four–component derivative systems, including a separable substances methanol, tetrahydrofuran, acetonitrile and an extractive agent. The Gibbs excess energy diagrams of derivative systems are constructed, the selective properties of extractive agents are analyzed, and the results of extractive distillation of methanol – tetrahydrofuran – acetonitrile mixtures with dimethyl sulfoxide, valeronitrile, and glycerin are predicted. The forecast is confirmed by calculations of extractive distillation for different compositions of methanol – tetrahydrofuran – acetonitrile mixtures with agents under discussion. The extractive distillation flowsheet with dimethyl sulfoxide is energy efficient at separating ternary mixtures of different compositions.
Conclusions. Using the marching cubes algorithm, it is possible to visualize the composition-excess Gibbs energy data array for four-component systems. The possibility of evaluating the selective action of agents and predicting the product flows of an extractive distillation column for the methanol – tetrahydrofuran – acetonitrile mixtures has been demonstrated, which plays a crucial role in the development of principal separation flowsheets.
Methods. Computational experiment for calculating phase equilibria and the distillation process using the Non Random Two Liquid (NRTL) model; construction and visualization of data arrays for excess Gibbs energy for four-component systems using the marching cubes algorithm, implemented in the Python programming language have been developed.
Results. A computational experiment was conducted on simulation of vapor–liquid equilibria in four–component derivative systems, including a separable substances methanol, tetrahydrofuran, acetonitrile and an extractive agent. The Gibbs excess energy diagrams of derivative systems are constructed, the selective properties of extractive agents are analyzed, and the results of extractive distillation of methanol – tetrahydrofuran – acetonitrile mixtures with dimethyl sulfoxide, valeronitrile, and glycerin are predicted. The forecast is confirmed by calculations of extractive distillation for different compositions of methanol – tetrahydrofuran – acetonitrile mixtures with agents under discussion. The extractive distillation flowsheet with dimethyl sulfoxide is energy efficient at separating ternary mixtures of different compositions.
Conclusions. Using the marching cubes algorithm, it is possible to visualize the composition-excess Gibbs energy data array for four-component systems. The possibility of evaluating the selective action of agents and predicting the product flows of an extractive distillation column for the methanol – tetrahydrofuran – acetonitrile mixtures has been demonstrated, which plays a crucial role in the development of principal separation flowsheets.
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8. Chelyuskina T.V., Bedretdinov F.N., Potemin S.A. Application of fractionation and extractive distillation for the separation of a butyl propionate-propionic acid-butyl butyrate-butyric acid mixture. Theor. Foundations of Chemical Technology. 2024. T. 58. No. 1. P. 122 – 128.
9. Fan S., Cheng Y., Cheng X., Xia T., Li J., Li J., Sun L. Design and optimization of extractive distillation for separating methyl ethyl ketone/isopropanol/n-heptane ternary azeotropes. Separation and Purifica-tion Technology. 2026. Vol. 381. P. 135559.
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12. Wang Y., Bu G., Geng X., Zhu Z., Cui P., Liao Z. Design optimization and operating pressure effects in the separation of acetonitrile/methanol/water mixture by ternary extractive distillation. Journal of Cleaner Production. 2019. Vol. 218. P. 212 – 224.
13. Novruzova A.N., Raeva V.M. Comparison of the selective action of extractive agents in the separation of a methanol-tetrahydrofuran-acetonitrile mixture. Bulatovskie readings. 2023. Vol. 2. P. 106 – 111.
14. Wayles S. Phase equilibria in chemical engineering: in 2 parts. Part 1. Moscow: Mir, 1989. 304 p.
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17. Hernandez Farias D.I., Guzman Cabrera R., Cordova Fraga T., Huamani Luna J.Z., Gomez Aguilar M. Modification of the Marching Cubes algorithm to obtain a three-dimensional representation of a flat image. Proceedings of the ISP RAS. 2020. Vol. 32. Issue 5. P. 167 – 180.
2. Frolkova A.K., Frolkova A.V., Raeva V.M., Zhuchkov V.I. Features of rectification separation of multicomponent mixtures. Fine chemical technologies. 2022. Vol. 17. No. 2. P. 87 – 106.
3. Ryzhkin D.A., Raeva V.M. Analysis of energy consumption of extractive distillation schemes for a four-component solvent mixture. News of universities. Chemistry and chemical technology. 2021. Vol. 64. Iss. 6. P. 47 – 55.
4. Benyounes H., Frolkova A.K. Aspects of multicomponent mixture separation in the presence of selective solvents. Chemical Engineering Communications. 2010. Vol. 197. P. 901 – 918.
5. Raeva V.M., Stoyakina I.E. Selection of extractive agents using composition – excess Gibbs energy data. Russian Journal of Physical Chemistry. 2021. Vol. 95. No. 9. P. 1320 – 1331.
6. Anokhina E.A., Rudakov D.G., Afaunov A.A. Energy-saving schemes for the rectification of crude isopropanol using separating agents. Chemistry and Technology of Organic Substances. 2021. Vol. 2. No. 18. P. 19 – 29.
7. Frolkova A.V., Frolkova A.K., Rytova E.V. Extractive distillation of ternary mixtures with two binary azeotropes. Chemical Bulletin. 2021. Vol. 4. No. 4. P. 84 – 92.
8. Chelyuskina T.V., Bedretdinov F.N., Potemin S.A. Application of fractionation and extractive distillation for the separation of a butyl propionate-propionic acid-butyl butyrate-butyric acid mixture. Theor. Foundations of Chemical Technology. 2024. T. 58. No. 1. P. 122 – 128.
9. Fan S., Cheng Y., Cheng X., Xia T., Li J., Li J., Sun L. Design and optimization of extractive distillation for separating methyl ethyl ketone/isopropanol/n-heptane ternary azeotropes. Separation and Purifica-tion Technology. 2026. Vol. 381. P. 135559.
10. Wu T., Wang C., Zhuang Y., Xu H., Du J. Control of extractive distillation processes with preconcentration for the separation of ternary azeotropic mixture ethyl acetate-ethanol-water in the face of multiple feed disturbances. Separation and Purification Technology. 2025. Vol. 354. P. 129297.
11. Ryzhkin D.A., Raeva V.M., Frolkova A.K. Regularities of extractive distillation of the methanol-acetonitrile-tetrahydrоfuran-water mixture under various pressures. Theor. Found. Chem. Eng. 2024. Vol. 58. P. 202 – 210.
12. Wang Y., Bu G., Geng X., Zhu Z., Cui P., Liao Z. Design optimization and operating pressure effects in the separation of acetonitrile/methanol/water mixture by ternary extractive distillation. Journal of Cleaner Production. 2019. Vol. 218. P. 212 – 224.
13. Novruzova A.N., Raeva V.M. Comparison of the selective action of extractive agents in the separation of a methanol-tetrahydrofuran-acetonitrile mixture. Bulatovskie readings. 2023. Vol. 2. P. 106 – 111.
14. Wayles S. Phase equilibria in chemical engineering: in 2 parts. Part 1. Moscow: Mir, 1989. 304 p.
15. Standard Reference Database of National Institute of Standards and Technology (NIST). 2022. No. 69. URL: https://doi.org/10.18434/T4D303
16. Lorensen W.E., Cline H.E. Marching Cubes: A High Resolution 3D Surface Construction Algorithm. ACM Computer Graphics. 1987. Vol. 21. Issue 4. P. 163 – 169.
17. Hernandez Farias D.I., Guzman Cabrera R., Cordova Fraga T., Huamani Luna J.Z., Gomez Aguilar M. Modification of the Marching Cubes algorithm to obtain a three-dimensional representation of a flat image. Proceedings of the ISP RAS. 2020. Vol. 32. Issue 5. P. 167 – 180.
Vanyushin A.S., Raeva V.M. Using the Gibbs excess energy diagrams of four-component systems to select extractive agents. Chemical Bulletin. 2026. 9 (2). 4. https://doi.org/10.58224/2619-0575-2026-9-2-4