Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Features
Publication type: Journal Article
Publication date: 2023-04-21
scimago Q2
wos Q2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
PubMed ID:
37083410
Physical and Theoretical Chemistry
Abstract
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.
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11
Total citations:
11
Citations from 2025:
7
(63.64%)
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GOST
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Makarov G. I. et al. Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Features // Journal of Physical Chemistry A. 2023. Vol. 127. No. 17. pp. 3894-3905.
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Makarov G. I., Borodina O., Makarova T., Makarova T., Ignatova A., Ignatova A. V., Olivenko N., Bartashevich E., Sapozhnikov S., Sapozhnikov S. B. Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Features // Journal of Physical Chemistry A. 2023. Vol. 127. No. 17. pp. 3894-3905.
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RIS
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TY - JOUR
DO - 10.1021/acs.jpca.3c00425
UR - https://pubs.acs.org/doi/10.1021/acs.jpca.3c00425
TI - Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Features
T2 - Journal of Physical Chemistry A
AU - Makarov, Gennady I.
AU - Borodina, Olga
AU - Makarova, Tatiana
AU - Makarova, T.M.
AU - Ignatova, Anastasia
AU - Ignatova, Anastasia V.
AU - Olivenko, Nikita
AU - Bartashevich, Ekaterina
AU - Sapozhnikov, Sergei
AU - Sapozhnikov, Sergei B.
PY - 2023
DA - 2023/04/21
PB - American Chemical Society (ACS)
SP - 3894-3905
IS - 17
VL - 127
PMID - 37083410
SN - 1089-5639
SN - 1520-5215
ER -
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BibTex (up to 50 authors)
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@article{2023_Makarov,
author = {Gennady I. Makarov and Olga Borodina and Tatiana Makarova and T.M. Makarova and Anastasia Ignatova and Anastasia V. Ignatova and Nikita Olivenko and Ekaterina Bartashevich and Sergei Sapozhnikov and Sergei B. Sapozhnikov},
title = {Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Features},
journal = {Journal of Physical Chemistry A},
year = {2023},
volume = {127},
publisher = {American Chemical Society (ACS)},
month = {apr},
url = {https://pubs.acs.org/doi/10.1021/acs.jpca.3c00425},
number = {17},
pages = {3894--3905},
doi = {10.1021/acs.jpca.3c00425}
}
Cite this
MLA
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Makarov, Gennady I., et al. “Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Features.” Journal of Physical Chemistry A, vol. 127, no. 17, Apr. 2023, pp. 3894-3905. https://pubs.acs.org/doi/10.1021/acs.jpca.3c00425.
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