2023
DOI: 10.1021/acs.jpca.3c00425
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Molecular Dynamics Study of Cured ED-20 Epoxy Resin for Predicting the Glass Transition Temperature and Relationship with Structure Features

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 i… Show more

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