Sivergin Yu.M., Usmanov S.M., F.R. Gaysin, Kovarskiy A.L. Monte Carlo Simulation of the Three-Dimensional Free-Radical Polymerization of Tetrafunctional Monomers

MONTE CARLO SIMULATION OF THE THREE-DIMENSIONAL FREE-RADICAL POLYMERIZATION OF TETRAFUNCTIONAL MONOMERS

Yuriy Mikhaylovich Sivergin

Doctor of Chemical Sciences, Professor,

Institute of Chemical Physics named after N.N. Semenov, RAS

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Kosygina St., 4, 119991 Moscow, Russian Federation

Salavat Mudarisovich Usmanov

Doctor of Physical and Mathematical Sciences, Professor,

Director of Birsk Branch of Bashkir State University

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Internatsionalnaya St., 10, 452453 Birsk, Russian Federation

Fanil Rafakovich Gaysin

Candidate of Physical and Mathematical Sciences, Associate Professor,

Department of Mathematical Modeling, Information Systems and Economics,

Birsk Branch of Bashkir State University

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Internatsionalnaya St., 10, 452453 Birsk, Russian Federation

Aleksandr Lvovich Kovarskiy

Honored Scientist of the Russian Federation, Doctor of Chemical Sciences, Professor,

Head of the Center of Magnetic Spectroscopy,

Institute of Biochemical Physics named after N.M. Emanuel, RAS

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Kosygina St., 4, 119991 Moscow, Russian Federation

Abstract. For the first time in the world practice the results of simulation by Monte Carlo method of the kinetics of three-dimensional free-radical polymerization of tetrafunctional monomers (TFM) have been obtained in the framework of the formation of a unitary threedimensional structural element (UTDSE) and its structure formation on the simple cubic lattice, depending on the length l of molecules tetrafunctional monomers (l = 1 to 40 ribs of the lattice). Peculiarities of kinetics of changes in parameters such as the degree of polymerization of the Pn UTDSE, the number of radicals, the number of cross-links and cycles, and other characteristics are revealed. It is established that UTDSE are characterized by low levels of Pn, and an explanation of this phenomenon is given.

Key words: mathematical modeling, Monte Carlo method, polymerization, tetrafunctional monomers, length of molecules.

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