Monte Carlo simulation of the three-dimensional free-radical polymerization of tetrafunctional monomers
Author: Sivergin Yuriy Mikhaylovich, Usmanov Salavat Mudarisovich, Gaysin Fanil Rafakovich, Kovarskiy Aleksandr Lvovich
Journal: НБИ технологии @nbi-technologies
Section: Инновации в химических науках
Article in issue: 2 (25), 2017.
Free access
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 three-dimensional 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.
Mathematical modeling, monte carlo method, polymerization, tetrafunctional monomers, length of molecules
Short address: https://sciup.org/14968454
IDR: 14968454 | UDC: 519.8:678 | DOI: 10.15688/jvolsu10.2017.2.4
Моделирование методом Монте-Карло трехмерной свободно-радикальной полимеризации тетрафункциональных мономеров
В работе представлены результаты моделирования методом Монте-Карло кинетики трехмерной свободно-радикальной полимеризации тетрафункциональных мономеров (ПМФ), которые были получены в рамках создания единого трехмерного структурного элемента (UTDSE) и структура которых формировалась на простой кубической решетке в зависимости от длины l молекул тетрафункциональных мономеров (l = 1 до 40 ребер решетки). Были выявлены особенности кинетики изменения таких параметров, как степень полимеризации Pn UTDSE, количество радикалов, количество сшивок и циклов и другие характеристики. Было установлено, что UTDSE характеризуются низким уровнем Pn, и было дано объяснение этого явления.
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