Scientists of the faculty of physics of Lomonosov Moscow State University (MSU) explored different types of polymerization reactions using computer modeling. This is stated in the official report of MSU. The results of the work can be used as recommendations for audit synthesis. The results are published in the Journal of Computational Chemistry.
The polymerization reaction is a process resulting in the connection of identical molecules (monomers) into larger molecules, which ensures the growth of the polymer chain. But it can't last forever. At a particular, growth stops and there is a break. The chain break reaction occurs in different ways depending on the nature of the macroradical (charged "piece" of the polymer molecule), its size and structure, viscosity of environment, temperature and other parameters.
"We have assessed the effect of the different mechanisms of breakage of the chain growth, which determines the parameters of the final product of polymerization reaction", —one of the authors Paul Kos, a graduate student of physics department of polymers and crystals, branch of the solid state physics of the physics faculty of Moscow State University said.
In their investigation, the scientists presented a modeling methodology which describes significant properties of the reactions of polymer chains breakage. The work was held on the supercomputer "Lomonosov-2".
Polymers have the ability of self-organization into complex three-dimensional structures under the influence of thermal motion. Polymers include such substances as plastic, polyethylene, paints and others (this is the opinion of the Moscow State University).
Pavel Kos noted that they plan to expand their approaches in the future in case the polymerization occurs simultaneously with the self-organization of macromolecules.