Abstract
A model and the principle of constructing a corresponding computer program are proposed for the electronic synthesis of polymer networks with a specified range of glass transition temperatures have been proposed for the first time. A repeating fragment of the network is synthesized from the smallest basic fragments, which are connected to each other using a control matrix of interactions. As an example, there are presented 27 chemical structures of the cross-linked points, 26 basic fragments for constructing polymer chains connecting the cross-linked points, and five repeating fragments of polymer networks with glass transition temperatures falling within the range 450–480 K.
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Funding
This work was supported by the Ministry of Science and Higher Education of the Russian Federation (project “Theoretical and experimental design of new composite materials to ensure safety during the operation of buildings and structures under conditions of man-made and biogenic threats” no. FSWG-2020-0007 and the subject of the State Assignment of INEOS RAS no. 0085-2019-0004).
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Translated by G. Kirakosyan
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Askadskii, A.A., Matseevich, T.A. Computer Synthesis of Network Polymers. Dokl Phys Chem 494, 151–158 (2020). https://doi.org/10.1134/S0012501620100012
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DOI: https://doi.org/10.1134/S0012501620100012