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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Published in:	Polymer science. Series B Vol. 65; no. 2; pp. 238 - 246
Main Authors:	Yanborisov, V. M., Styazhkin, D. V., Mingaleev, V. Z., Zakharov, V. P.
Format:	Journal Article
Language:	English
Published:	Moscow Pleiades Publishing 01.04.2023 Springer Nature B.V
Subjects:	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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Abstract	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.
AbstractList	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. 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.
Author	Styazhkin, D. V. Mingaleev, V. Z. Yanborisov, V. M. Zakharov, V. P.
Author_xml	– sequence: 1 givenname: V. M. surname: Yanborisov fullname: Yanborisov, V. M. email: yanborisovvm@mail.ru organization: Ufa University of Science and Technology – sequence: 2 givenname: D. V. surname: Styazhkin fullname: Styazhkin, D. V. organization: Ufa Institute of Chemistry, Ufa Federal Research Center, Russian Academy of Sciences – sequence: 3 givenname: V. Z. surname: Mingaleev fullname: Mingaleev, V. Z. organization: Ufa Institute of Chemistry, Ufa Federal Research Center, Russian Academy of Sciences – sequence: 4 givenname: V. P. surname: Zakharov fullname: Zakharov, V. P. organization: Ufa University of Science and Technology
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Cites_doi	10.3390/pr9050821 10.1016/j.jiec.2013.03.029 10.1002/mren.201300169 10.3390/catal8100442 10.1002/marc.200800592 10.1002/cjce.24406 10.1002/mren.201500075 10.1134/S0023158416010109 10.1002/cjce.24471 10.1002/mren.201300188 10.1002/mren.202000010 10.1021/acs.iecr.9b02277 10.1002/masy.200450206 10.1002/macp.201800522 10.2298/CICEQ111214038S 10.1002/mren.200900040 10.1002/mame.200500086 10.1021/acs.macromol.1c00004 10.1002/mren.202000043 10.1016/j.ces.2007.08.069 10.1002/mren.201600003 10.1002/mren.201800054 10.1002/mren.201700056 10.1002/mren.202200009 10.1002/asia.200900749 10.1002/aic.12705 10.1002/mren.201100032 10.1021/acscatal.9b03226
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Copyright	Pleiades Publishing, Ltd. 2023. ISSN 1560-0904, Polymer Science, Series B, 2023, Vol. 65, No. 2, pp. 238–246. © Pleiades Publishing, Ltd., 2023. ISSN 1560-0904, Polymer Science, Series B, 2023. © Pleiades Publishing, Ltd., 2023. Russian Text © The Author(s), 2023, published in Vysokomolekulyarnye Soedineniya, Seriya B, 2023, Vol. 65, No. 2, pp. 151–160. Pleiades Publishing, Ltd. 2023.
Copyright_xml	– notice: Pleiades Publishing, Ltd. 2023. ISSN 1560-0904, Polymer Science, Series B, 2023, Vol. 65, No. 2, pp. 238–246. © Pleiades Publishing, Ltd., 2023. ISSN 1560-0904, Polymer Science, Series B, 2023. © Pleiades Publishing, Ltd., 2023. Russian Text © The Author(s), 2023, published in Vysokomolekulyarnye Soedineniya, Seriya B, 2023, Vol. 65, No. 2, pp. 151–160. – notice: Pleiades Publishing, Ltd. 2023.
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Snippet	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... For butadiene polymerization with the multicenter catalyst TiCl4–Al(i-C4H9)3 the inverse kinetic task with identification of the kinetic scheme and...
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SubjectTerms	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
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Title	Modeling of Butadiene Polymerization with a Multicenter Titanium Catalyst Using the Monte Carlo Inversion Algorithm
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