Моделирование Полимеризации Бутадиена Под Действием Полицентрового Титанового Катализатора На Основе Инверсного Алгоритма Метода Монте-карло
Year: 2023
Type: article
Abstract: For butadiene polymerization with the multicenter catalyst TiCl4–Al(i-C4H9)3 the inverse kinetic task with identification of the kinetic scheme and determination of the kinetic parameters is solved. The preliminary experimental molecular weight distribution of polybutadiene macromolecules is approximated by the superposition of Flory distributions. Polymerization is modeled by the Monte Carlo method using a novel fast “inversion” algorithm that enables the time of calculations to be reduced by two orders of magnitude compared with the classical scheme of the method. It is shown that for identification of the kinetic scheme of diene polymerization in the presence of multicenter catalysts coincidence between the experimental and calculated dependences of monomer conversion on time and the dependences of average weights (or average degrees of polymerization) on polymerization time is insufficient. Coincidence between molecular weight distributions at all polymerization times is also required
Source: Высокомолекулярные соединения Б
Language: Russian
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W4394788694