Simulation of Polymer Synthesis Processes to Assess Molecular Weight Distribution

Abstract

The paper presents a simulation approach to modeling the processes of polymer synthesis in order to study the structural properties and evaluate the molecular weight distribution of the formed products. The approach is based on the consideration of each macromolecule as a result of a series of elementary reactions, the probability of which is calculated based on the concentration of the participating reagents. A step-by-step algorithm is proposed for modeling the process and determining all derivatives of macromolecules by iterative modeling of elementary reactions based on the known kinetic mechanism. In order to construct a differential molecular weight distribution curve, an algorithm for digital fractionation of the formed macromolecules is presented, which was programmed and using computer tools allows predicting the molecular weight distribution formed on each type of active sites of the catalyst, as well as the overall molecular weight distribution of the polymer obtained in the result of superpositions of distributions characteristic of each active site. In order to test the presented algorithms, computational experiments were carried out for the processes of obtaining polyisoprene in the presence of a titanium- and neodymium-containing catalyst. The molecular weight distribution calculated as a result of computational experiments is in good agreement with the results of model construction, as well as with the results of a laboratory experiment. The developed approach for evaluating the molecular properties of a product is not limited to the scale of a laboratory reactor and makes it possible to evaluate the molecular weight distribution of the final product obtained in a continuous way by superposing the distributions that are formed in each reactor by changing the kinetic parameters of the elementary stages

The work was carried out within the framework of the State Assignment of the Ministry of Science and Higher Education of the Russian Federation (scientific topic code FZWU-2023-0002)

Please cite this article in English as:

Miftakhov E.N., Mikhailova T.A., Mustafina S.A. Simulation of polymer synthesis processes to assess molecular weight distribution. Herald of the Bauman Moscow State Technical University, Series Natural Sciences, 2024, no. 5 (116), pp. 110--126 (in Russ.). EDN: EAWNJN

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