Construction and investigation of the computer model of distribution of the composition of products from equilibrium condensation telomomerization
Journal Title: Восточно-Европейский журнал передовых технологий - Year 2019, Vol 2, Issue 6
Abstract
<p>Based on the mechanism of the course of polycondensation, we have built a scheme of reaction for the equilibrium condensation telomerization as a polycondensation process whose chain is disrupted by a monofunctional telogen chain. Given this scheme, we constructed the material balance equations for structural elements, which include an infinite number of terms. If a Flory principle about equal reactivity of terminal groups is fulfilled, the infinite sums represent geometric progressions with the same denominator. This makes it possible to collapse the process model into a closed system of four non-linear algebraic equations.</p><p>Our research into properties of the model that involved mathematical analysis and computer experiments has established the following:</p><p>– the distribution of telomerization products is a superposition of geometric distributions of base structural components with the same denominator of progression, but different magnitudes of starting concentrations. A Flory distribution for homopolycondensation can be considered as a special case of this distribution;</p><p>– the system of model’s equations can have up to 4 real roots. At a single solution to the system with a random selection of initial approximation, ~74 % of cases yield a false positive root. To verify the validity of the root, we have developed a criterion based on the magnitude of denominator in a converging geometric progression, and proposed a procedure of computer solution to the system, making it possible to find the true root;</p><p>– the model has been found to demonstrate regularities in the influence of reactants concentration on the composition of an equilibrium mixture at a constant concentration of the low-molecular by-side product of condensation. It is shown that when this concentration tends to zero the composition ceases to depend on the values for equilibrium constants.</p>The constructed model makes it possible to calculate a composition of the equilibrium mixture of oligomers depending on the ratio of monomer concentrations, telogen, and a low-molecular condensation product. That makes it useful in practice for preliminary quantifying the composition of equilibrium mixtures of oligomers when planning syntheses using a method of condensation telomerization
Authors and Affiliations
Serhei Kondratov, Yuliia Yevtushenko, Julia Kravchenko
Keywords
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- EP ID EP666315
- DOI 10.15587/1729-4061.2019.161858
- Views 57
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