Geodesic
Algorithm of modelling Ziegler--Natta polymerization taking account of change of catalyst activity
Matematičeskoe modelirovanie, Tome 22 (2010) no. 3, pp. 15-25.

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The model of polymerization process of various monomers on polycentric Ziegler–Natta catalytic systems is offered. Algorithm is developed and software realized by Monte-Carlo method. The program is intended for modeling of polymerization up to deep conversion. Distinctive features of algorithm allow carrying out modeling with the big size of statistical ensemble at comprehensible expenses of computer time. At the same time modeled: reaction of polymeric chain growth, reaction of chain transfer to various agents, reaction of the catalyst deactivation. For the types of the active sites and for polymer sample figures out dependences on polymerization time: concentrations of all reagents – the active sites, a monomer, agents of transfer; conversion of the monomer; average molecular weights; polydispersion; molecular-mass distribution. Correlation of these settlement curves with experimental dependences allows defining concentration of the active centers and kinetic parameters of the reactions set forth above. 
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E. Yanborisov; V. Yanborisov; S. Spivak. Algorithm of modelling Ziegler--Natta polymerization taking account of change of catalyst activity. Matematičeskoe modelirovanie, Tome 22 (2010) no. 3, pp. 15-25. http://geodesic.mathdoc.fr/item/MM_2010_22_3_a1/

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