Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Features

Makarov, G.; Borodina, O.; Makarova, T.; Ignatova, A.; Olivenko, N.; Bartashevich, E.; Sapozhnikov, S.

Авторы: Makarov Gennady, Borodina Olga, Makarova Tatiana, Ignatova Anastasia, Olivenko Nikita, Bartashevich Ekaterina, Sapozhnikov Sergei
Журнал: The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols
Том: 127
Номер: 17
Год издания: 2023
Издательство: American Chemical Society
Местоположение издательства: United States
Первая страница: 3894
Последняя страница: 3905
DOI: 10.1021/acs.jpca.3c00425
Аннотация: A structural model of ED-20 epoxy resin cured by triethylenetetramine was constructed using a molecular dynamics (MD) simulation method. In order to model the epoxy resin hardening, we modified a typical stepwise protocol introducing cross-links between the amino groups and epoxide carbon atoms that allowed us to reproduce experimentally observed glass transition temperature at the value of 360–364 K. The set of MD trajectories of the final molecular–mechanical model can be useful for analysis of alterations in structural and physical properties of the epoxy resin depending on scaleable parameters. The relationships among qualitative alterations in macromolecular structure, the glass transition temperature, and the number of imposed cross-links were elucidated. Analysis of intermolecular interactions between the largest macromolecules and other molecules of a system made it possible to observe the features of the transition from glassy to the viscoelastic state of the studied polymer during the temperature rise.
Добавил в систему: Макаров Геннадий Иванович

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Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Featuresстатья Исследовательская статья

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