Modeling of Butadiene Polymerization with a Multicenter Titanium Catalyst Using the Monte Carlo Inversion Algorithm

V. M.  Yanborisov; Янборисов В. М.; D. V. Styazhkin; Стяжкин Д. В.; V. Z. Mingaleev; Мингалеев В. З.; V. P. Zakharov; Захаров В. П.

doi:10.31857/S2308113923700456

Modeling of Butadiene Polymerization with a Multicenter Titanium Catalyst Using the Monte Carlo Inversion Algorithm

Authors: Yanborisov V.M.¹, Styazhkin D.V.², Mingaleev V.Z.², Zakharov V.P.¹
Affiliations:
1. Ufa University of Science and Technology
2. Ufa Institute of Chemistry, Ufa Federal Research Center, Russian Academy of Sciences
Issue: Vol 65, No 2 (2023)
Pages: 151-160
Section: ТЕОРИЯ И МОДЕЛИРОВАНИЕ
URL: https://journals.rcsi.science/2308-1139/article/view/135628
DOI: https://doi.org/10.31857/S2308113923700456
EDN: https://elibrary.ru/WZLPFC
ID: 135628

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Abstract
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References
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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

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