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

For butadiene polymerization with the multicenter catalyst TiCl 4 –Al( i -C 4 H 9 ) 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 i...

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Veröffentlicht in:Polymer science. Series B Jg. 65; H. 2; S. 238 - 246
Hauptverfasser: Yanborisov, V. M., Styazhkin, D. V., Mingaleev, V. Z., Zakharov, V. P.
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Moscow Pleiades Publishing 01.04.2023
Springer Nature B.V
Schlagworte:
Algorithms
Butadiene
Catalysts
Catalytic polymerization
Chemistry
Chemistry and Materials Science
Kinetics
Molecular structure
Molecular weight
Molecular weight distribution
Monte Carlo simulation
Parameter identification
Polybutadiene
Polymer Sciences
Polymerization
Polymers
Polyolefins
Sensors
Theory and Simulation
ISSN:1560-0904, 1555-6123
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Zusammenfassung:For butadiene polymerization with the multicenter catalyst TiCl 4 –Al( i -C 4 H 9 ) 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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ISSN:1560-0904
1555-6123
DOI:10.1134/S1560090423700902