Application of machine learning for predicting phase behavior of interpolyelectrolyte complexes in water–salt media

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Abstract

Water-salt solutions of interpolyelectrolyte complexes (IPEC) are a classic example of “smart” systems, the phase equilibrium in which is regulated by many factors associated with both the parameters of the polymer components and the physical and chemical properties of the environment. This paper presents a model created on the basis of machine learning for predicting the region of existence of water-soluble IPECs. An approach is proposed for independently taking into account the physicochemical properties of polyelectrolytes and the properties of the environment. The developed model is universal and can be used to predict the properties of multicomponent systems of various chemical natures.

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About the authors

I. V. Grigoryan

Lomonosov Moscow State University; Kotelnikov Institute of Radioengineering and Electronics of the Russian Academy of Sciences

Email: sybatchin@mail.ru
Russian Federation, 1, Leninskie Gory, Moscow, 199991; Bldg. 7, 11, Mokhovaya St., Moscow, 125009

L. A. Antyufrieva

Skolkovo Institute of Science and Technology

Email: sybatchin@mail.ru
Russian Federation, Bldg. 1, 30, Bolshoy Blvd., Moscow, 121205

A. P. Grigoryan

Lomonosov Moscow State University

Email: sybatchin@mail.ru
Russian Federation, 1, Leninskie Gory, Moscow, 199991

A. A. Korigodsky

Lomonosov Moscow State University

Email: sybatchin@mail.ru
Russian Federation, 1, Leninskie Gory, Moscow, 199991

C. Junyang

Lomonosov Moscow State University

Email: sybatchin@mail.ru
Russian Federation, 1, Leninskie Gory, Moscow, 199991

Ya. Shuxiong

Lomonosov Moscow State University

Email: sybatchin@mail.ru
Russian Federation, 1, Leninskie Gory, Moscow, 199991

V. A. Pigareva

Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences

Email: sybatchin@mail.ru
Russian Federation, 28, Vavilov St., Moscow, 119334

A. E. Tishchenko

Lomonosov Moscow State University

Email: sybatchin@mail.ru
Russian Federation, 1, Leninskie Gory, Moscow, 199991

G. B. Khomutov

Lomonosov Moscow State University; Kotelnikov Institute of Radioengineering and Electronics of the Russian Academy of Sciences

Email: sybatchin@mail.ru
Russian Federation, 1, Leninskie Gory, Moscow, 199991; Bldg. 7, 11, Mokhovaya St., Moscow, 125009

A. V. Sybachin

Lomonosov Moscow State University

Author for correspondence.
Email: sybatchin@mail.ru
Russian Federation, 1, Leninskie Gory, Moscow, 199991

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2. Appendix
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3. Fig. 1

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4. Fig. 1. Schematic of IPECs formed by pairs of LPE and BPE with different ratios of polymerisation degrees. The LPE chain length is greater than the BPE chain length (a), the LPE chain length is commensurate with the BPE chain length (b), the LPE chain length is less than the BPE chain length (c), and the LPE chain length is much less than the BPE chain length (d). Reproduced from the article [30] with the permission of the copyright holder.

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5. Fig. 2. Schematic diagram of the control model.

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6. Fig. 3. Schematic diagram of the IPECnet model.

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7. Fig. 4. Values of AUC, F1-score, and Accuracy metrics for the Control Model and IPECnet.

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